N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide

C35H39N5O5 — CID 67781190

About N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide

N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide (PubChem CID 67781190) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
• PubChem CID: 67781190
• Molecular Formula: C35H39N5O5
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.30
• IUPAC Name: N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
• SMILES: CCCCNC(=O)c1ccccc1C[C@@H](O)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1cccnc1
• InChI: InChI=1S/C35H39N5O5/c1-2-3-17-38-34(44)27-12-6-4-11-25(27)19-31(41)26(18-23-9-8-16-37-22-23)20-32(42)30(21-33(36)43)40-35(45)29-15-14-24-10-5-7-13-28(24)39-29/h4-16,22,26,30-31,41H,2-3,17-21H2,1H3,(H2,36,43)(H,38,44)(H,40,45)/t26-,30-,31+/m0/s1
• InChIKey: SIGLTVBEQFZILB-HOSFBAFGSA-N
• XLogP: 3.56
• TPSA: 164.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?

The IUPAC name of N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide (CID 67781190) is N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide.

What is the SMILES notation for N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?

The canonical SMILES for N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide is CCCCNC(=O)c1ccccc1C[C@@H](O)[C@H](CC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)Cc1cccnc1.

What is the InChIKey of N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?

The InChIKey is SIGLTVBEQFZILB-HOSFBAFGSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-2-3-17-38-34(44)27-12-6-4-11-25(27)19-31(41)26(18-23-9-8-16-37-22-23)20-32(42)30(21-33(36)43)40-35(45)29-15-14-24-10-5-7-13-28(24)39-29/h4-16,22,26,30-31,41H,2-3,17-21H2,1H3,(H2,36,43)(H,38,44)(H,40,45)/t26-,30-,31+/m0/s1.

What are the key properties of N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide?

N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide has a molecular weight of 609.73 g/mol, XLogP of 3.56, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 67781190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).