(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C31H39N5O11 — CID 25174716

About (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 25174716) has the molecular formula C31H39N5O11 and a molecular weight of 657.68 g/mol. Its IUPAC name is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 25174716
• Molecular Formula: C31H39N5O11
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.26
• IUPAC Name: (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC(O)CC3C(=O)OC)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C31H39N5O11/c1-4-46-31(44)35-11-9-34(10-12-35)29(42)21(7-8-27(39)40)33-28(41)23-15-25(20-6-5-18(2)13-22(20)32-23)47-17-26(38)36-16-19(37)14-24(36)30(43)45-3/h5-6,13,15,19,21,24,37H,4,7-12,14,16-17H2,1-3H3,(H,33,41)(H,39,40)/t19?,21-,24?/m0/s1
• InChIKey: KJRAWXBSCDSMAK-MMPATGFWSA-N
• XLogP: 0.32
• TPSA: 205.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 25174716) is (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CC(O)CC3C(=O)OC)c3ccc(C)cc3n2)CC1.

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

The InChIKey is KJRAWXBSCDSMAK-MMPATGFWSA-N. The full InChI is InChI=1S/C31H39N5O11/c1-4-46-31(44)35-11-9-34(10-12-35)29(42)21(7-8-27(39)40)33-28(41)23-15-25(20-6-5-18(2)13-22(20)32-23)47-17-26(38)36-16-19(37)14-24(36)30(43)45-3/h5-6,13,15,19,21,24,37H,4,7-12,14,16-17H2,1-3H3,(H,33,41)(H,39,40)/t19?,21-,24?/m0/s1.

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

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 657.68 g/mol, XLogP of 0.32, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25174716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).