Pseudobactin
TL;DR: Pseudobactin (CAS 76975-04-7) is a chemical compound with molecular formula C42H60N12O16 and molecular weight 988.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Also Known As: Pseudobactin, Ferric pseudobactin, (2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid, (2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo1,2,3,4-tetrahydropyrimido[3,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid, L-ALANINAMIDE, N6-(((1S)-5-((4-AMINO-1,4-DIOXOBUTYL)AMINO)-2,3-DIHYDRO-8,9-DIHYDROXY-1H-PYRIMIDO(1,2-A)QUINOLIN-1-YL)CARBONYL)-L-LYSYL-(3R)-3-HYDROXY-D-.ALPHA.-ASPARTYL-L-ALANYL-D-ALLOTHREONYL-N-((3R)-1-HYDROXY-2-OXO-3-PIPERIDINYL)-
| Molecular Formula | C42H60N12O16 |
|---|---|
| Molecular Weight | 988.43 g/mol |
| LogP | -4.8651 |
| Topological Polar Surface Area | 445.37 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 23 |
| Exact Mass | 988.42505 |
| Heavy Atoms | 70 |
| Complexity | 2359.8967 |
Chemical Identifiers
| CAS Number | 76975-04-7 |
|---|---|
| SMILES | C[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCCN(C1=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H]2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)N)N)O |
Product Overview
Pseudobactin (CAS 76975-04-7), with molecular formula C42H60N12O16 and molecular weight 988.43 g/mol. IUPAC: (2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
Chemical Property Profile of Pseudobactin
Property Insights of Pseudobactin
The XLogP value of -4.8651 indicates that Pseudobactin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 445.37 Ų indicates high polarity, suggesting Pseudobactin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pseudobactin has 15 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pseudobactin?
The CAS number of Pseudobactin is 76975-04-7.
What is the molecular formula of Pseudobactin?
The molecular formula of Pseudobactin is C42H60N12O16.
What is the molecular weight of Pseudobactin?
The molecular weight of Pseudobactin is 988.43 g/mol.
Where can I buy Pseudobactin?
You can request a quote for Pseudobactin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pseudobactin?
Yes, KEHONG BIO provides custom synthesis services for Pseudobactin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.