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

C34H44N6O9 — CID 68602804

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

4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68602804) has the molecular formula C34H44N6O9 and a molecular weight of 680.76 g/mol. Its IUPAC name is 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68602804
• Molecular Formula: C34H44N6O9
• Molecular Weight: 680.76 g/mol
• Exact Mass: 680.32
• IUPAC Name: 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(C(=O)NC4CC4)CC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C34H44N6O9/c1-3-48-34(47)40-16-14-39(15-17-40)33(46)25(8-9-30(42)43)37-32(45)27-19-28(24-7-4-21(2)18-26(24)36-27)49-20-29(41)38-12-10-22(11-13-38)31(44)35-23-5-6-23/h4,7,18-19,22-23,25H,3,5-6,8-17,20H2,1-2H3,(H,35,44)(H,37,45)(H,42,43)
• InChIKey: VGFIWKGTJRPHAU-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.76
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68602804) is 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

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

The canonical SMILES for 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC(C(=O)NC4CC4)CC3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is VGFIWKGTJRPHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N6O9/c1-3-48-34(47)40-16-14-39(15-17-40)33(46)25(8-9-30(42)43)37-32(45)27-19-28(24-7-4-21(2)18-26(24)36-27)49-20-29(41)38-12-10-22(11-13-38)31(44)35-23-5-6-23/h4,7,18-19,22-23,25H,3,5-6,8-17,20H2,1-2H3,(H,35,44)(H,37,45)(H,42,43).

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

4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 680.76 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[4-(cyclopropylcarbamoyl)piperidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68602804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).