Pacidamycin 4N
TL;DR: Pacidamycin 4N (CAS 328110-91-4) is a chemical compound with molecular formula C39H45N9O11 and molecular weight 815.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[1-[[1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid
Also Known As: Pacidamycin 4N, J1.463.796F, 2-[[1-[[1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid, 2-(((1-((2-(1-(8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-N-methylformamido)-1-((((2Z)-4-hydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-ylidene)methyl)-C-hydroxycarbonimidoyl)propyl)-C-hydroxycarbonimidoyl)ethyl)-C-hydroxycarbonimidoyl)amino)-3-(1H-indol-3-yl)propanoate, 2-((1-((1-(((Z)-(5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene)methyl)amino)-3-((8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino)-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)carbamoylamino)-3-(1H-indol-3-yl)propanoic acid
| Molecular Formula | C39H45N9O11 |
|---|---|
| Molecular Weight | 815.32 g/mol |
| LogP | -0.6093 |
| Topological Polar Surface Area | 289.31 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Exact Mass | 815.32385 |
| Heavy Atoms | 59 |
| Complexity | 2406.1316 |
Chemical Identifiers
| CAS Number | 328110-91-4 |
|---|---|
| SMILES | CC(C(C(=O)N/C=C\1/CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C5CC6=C(CN5)C(=CC=C6)O |
Product Overview
Pacidamycin 4N (CAS 328110-91-4), with molecular formula C39H45N9O11 and molecular weight 815.32 g/mol. IUPAC: 2-[[1-[[1-[[(Z)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[(8-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-(1H-indol-3-yl)propanoic acid.
Chemical Property Profile of Pacidamycin 4N
Property Insights of Pacidamycin 4N
The XLogP value of -0.6093 indicates that Pacidamycin 4N is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 289.31 Ų indicates high polarity, suggesting Pacidamycin 4N may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pacidamycin 4N has 10 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pacidamycin 4N?
The CAS number of Pacidamycin 4N is 328110-91-4.
What is the molecular formula of Pacidamycin 4N?
The molecular formula of Pacidamycin 4N is C39H45N9O11.
What is the molecular weight of Pacidamycin 4N?
The molecular weight of Pacidamycin 4N is 815.32 g/mol.
Where can I buy Pacidamycin 4N?
You can request a quote for Pacidamycin 4N directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pacidamycin 4N?
Yes, KEHONG BIO provides custom synthesis services for Pacidamycin 4N and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.