5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C32H42N6O9 — CID 68602029

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68602029) has the molecular formula C32H42N6O9 and a molecular weight of 654.72 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68602029
• Molecular Formula: C32H42N6O9
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.30
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCNC(=O)C1CCCN1C(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(C)ccc12
• InChI: InChI=1S/C32H42N6O9/c1-4-33-30(43)25-7-6-12-38(25)27(39)19-47-26-18-24(34-23-17-20(3)8-9-21(23)26)29(42)35-22(10-11-28(40)41)31(44)36-13-15-37(16-14-36)32(45)46-5-2/h8-9,17-18,22,25H,4-7,10-16,19H2,1-3H3,(H,33,43)(H,35,42)(H,40,41)
• InChIKey: MCIDKNPHPHHUAG-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68602029) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCNC(=O)C1CCCN1C(=O)COc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(C)ccc12.

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

The InChIKey is MCIDKNPHPHHUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O9/c1-4-33-30(43)25-7-6-12-38(25)27(39)19-47-26-18-24(34-23-17-20(3)8-9-21(23)26)29(42)35-22(10-11-28(40)41)31(44)36-13-15-37(16-14-36)32(45)46-5-2/h8-9,17-18,22,25H,4-7,10-16,19H2,1-3H3,(H,33,43)(H,35,42)(H,40,41).

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

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 654.72 g/mol, XLogP of 1.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[2-(ethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68602029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).