(4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid

C37H44N6O8 — CID 68599357

About (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid

(4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid (PubChem CID 68599357) has the molecular formula C37H44N6O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
• PubChem CID: 68599357
• Molecular Formula: C37H44N6O8
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.32
• IUPAC Name: (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
• SMILES: COc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(OCC(=O)N4CCC[C@H]4C(=O)NC4CCC4)c4ccccc4n3)CC2)c1
• InChI: InChI=1S/C37H44N6O8/c1-50-26-10-5-9-25(21-26)41-17-19-42(20-18-41)37(49)29(14-15-34(45)46)40-35(47)30-22-32(27-11-2-3-12-28(27)39-30)51-23-33(44)43-16-6-13-31(43)36(48)38-24-7-4-8-24/h2-3,5,9-12,21-22,24,29,31H,4,6-8,13-20,23H2,1H3,(H,38,48)(H,40,47)(H,45,46)/t29-,31-/m0/s1
• InChIKey: DCLWZGZSRSIMAV-SMCANUKXSA-N
• XLogP: 2.59
• TPSA: 170.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid (CID 68599357) is (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid is COc1cccc(N2CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c3cc(OCC(=O)N4CCC[C@H]4C(=O)NC4CCC4)c4ccccc4n3)CC2)c1.

What is the InChIKey of (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

The InChIKey is DCLWZGZSRSIMAV-SMCANUKXSA-N. The full InChI is InChI=1S/C37H44N6O8/c1-50-26-10-5-9-25(21-26)41-17-19-42(20-18-41)37(49)29(14-15-34(45)46)40-35(47)30-22-32(27-11-2-3-12-28(27)39-30)51-23-33(44)43-16-6-13-31(43)36(48)38-24-7-4-8-24/h2-3,5,9-12,21-22,24,29,31H,4,6-8,13-20,23H2,1H3,(H,38,48)(H,40,47)(H,45,46)/t29-,31-/m0/s1.

What are the key properties of (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid?

(4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid has a molecular weight of 700.79 g/mol, XLogP of 2.59, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 68599357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).