(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

C31H40N6O9 — CID 68597630

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68597630) has the molecular formula C31H40N6O9 and a molecular weight of 640.69 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68597630
• Molecular Formula: C31H40N6O9
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.29
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCNC(=O)C3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C31H40N6O9/c1-3-4-15-45-31(44)36-13-11-35(12-14-36)30(43)22(7-8-28(40)41)34-29(42)24-17-25(21-6-5-20(2)16-23(21)33-24)46-19-27(39)37-10-9-32-26(38)18-37/h5-6,16-17,22H,3-4,7-15,18-19H2,1-2H3,(H,32,38)(H,34,42)(H,40,41)/t22-/m0/s1
• InChIKey: AKYPJOIDPBRAEP-QFIPXVFZSA-N
• XLogP: 0.92
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.69
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68597630) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCNC(=O)C3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is AKYPJOIDPBRAEP-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40N6O9/c1-3-4-15-45-31(44)36-13-11-35(12-14-36)30(43)22(7-8-28(40)41)34-29(42)24-17-25(21-6-5-20(2)16-23(21)33-24)46-19-27(39)37-10-9-32-26(38)18-37/h5-6,16-17,22H,3-4,7-15,18-19H2,1-2H3,(H,32,38)(H,34,42)(H,40,41)/t22-/m0/s1.

What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 640.69 g/mol, XLogP of 0.92, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[7-methyl-4-[2-oxo-2-(3-oxopiperazin-1-yl)ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68597630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).