(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C31H41N5O9 — CID 68598180

About (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68598180) has the molecular formula C31H41N5O9 and a molecular weight of 627.70 g/mol. Its IUPAC name is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68598180
• Molecular Formula: C31H41N5O9
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.29
• IUPAC Name: (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC[C@H](O)C3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C31H41N5O9/c1-3-4-15-44-31(43)35-13-11-34(12-14-35)30(42)23(7-8-28(39)40)33-29(41)25-17-26(22-6-5-20(2)16-24(22)32-25)45-19-27(38)36-10-9-21(37)18-36/h5-6,16-17,21,23,37H,3-4,7-15,18-19H2,1-2H3,(H,33,41)(H,39,40)/t21-,23-/m0/s1
• InChIKey: UXWJSNBPCXZREY-GMAHTHKFSA-N
• XLogP: 1.56
• TPSA: 178.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	1.56
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-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68598180) is (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC[C@H](O)C3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is UXWJSNBPCXZREY-GMAHTHKFSA-N. The full InChI is InChI=1S/C31H41N5O9/c1-3-4-15-44-31(43)35-13-11-34(12-14-35)30(42)23(7-8-28(39)40)33-29(41)25-17-26(22-6-5-20(2)16-24(22)32-25)45-19-27(38)36-10-9-21(37)18-36/h5-6,16-17,21,23,37H,3-4,7-15,18-19H2,1-2H3,(H,33,41)(H,39,40)/t21-,23-/m0/s1.

What are the key properties of (4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

(4S)-5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 627.70 g/mol, XLogP of 1.56, 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-[[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68598180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).