![[(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate structure](/static/products/4029/402956-89-2.webp)
[(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
TL;DR: [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CAS 402956-89-2) is a chemical compound with molecular formula C41H61N7O9 and molecular weight 795.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Also Known As: [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate|[(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate|L-Prolinamide, N-[6-(methylamino)-1,6-dioxohexyl]-L-valyl-L-valyl-N-[1-[(cyclopropylamino)oxoacetyl]butyl]-4-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]-, (4R)- (9CI)|L-Prolinamide, N-[6-(methylamino)-1,6-dioxohexyl]-L-valyl-L-valyl-N-[1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]-4-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]-, (4R)-|L-prolinamide,N-[6-(methylamino)-1,6-dioxohexyl]-L-valyl-L-valyl-N-[1-[2-(cyclopropylamino)-1,2-dioxoethyl]butyl]-4-[[(3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]oxy]-, (4R)-|N-[6-(Methylamino)-6-oxohexanoyl]-L-valyl-L-valyl-(4R)-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[(3,4-dihydroisoquinoline-2(1H)-carbonyl)oxy]-L-prolinamide
| Molecular Formula | C41H61N7O9 |
|---|---|
| Molecular Weight | 795.45 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 212.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 20 |
| Exact Mass | 795.45306 |
| Heavy Atoms | 57 |
| Complexity | 1470.0 |
Chemical Identifiers
| CAS Number | 402956-89-2 |
|---|---|
| SMILES | CCCC(C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCC(=O)NC)OC(=O)N3CCC4=CC=CC=C4C3 |
| InChIKey | SSQCBGWPTAOMIF-MIIJRMAJSA-N |
Product Overview
[(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CAS 402956-89-2), with molecular formula C41H61N7O9 and molecular weight 795.45 g/mol. IUPAC: [(3R,5S)-5-[[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]carbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
Chemical Property Profile of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Property Insights of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
The XLogP value of 3.1 indicates that [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 212.0 Ų indicates high polarity, suggesting [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has 5 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The CAS number of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is 402956-89-2.
What is the molecular formula of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The molecular formula of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is C41H61N7O9.
What is the molecular weight of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The molecular weight of [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is 795.45 g/mol.
Where can I buy [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
You can request a quote for [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for [(3R,5S)-5-[1-[2-(cyclopropylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[[6-(methylamino)-6-oxo-hexanoyl]amino]butanoyl]amino]butanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.