5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

C35H44F2N6O9 — CID 68601108

About 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68601108) has the molecular formula C35H44F2N6O9 and a molecular weight of 730.77 g/mol. Its IUPAC name is 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68601108
• Molecular Formula: C35H44F2N6O9
• Molecular Weight: 730.77 g/mol
• Exact Mass: 730.31
• IUPAC Name: 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N[C@H]3CC3(F)F)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C35H44F2N6O9/c1-3-4-16-51-34(50)42-14-12-41(13-15-42)33(49)23(9-10-30(45)46)39-31(47)25-18-27(22-8-7-21(2)17-24(22)38-25)52-20-29(44)43-11-5-6-26(43)32(48)40-28-19-35(28,36)37/h7-8,17-18,23,26,28H,3-6,9-16,19-20H2,1-2H3,(H,39,47)(H,40,48)(H,45,46)/t23?,26-,28-/m0/s1
• InChIKey: XUMZXCKWTGAWKQ-IYNMMGGUSA-N
• XLogP: 2.48
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	2.48
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 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68601108) is 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N[C@H]3CC3(F)F)c3ccc(C)cc3n2)CC1.

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

The InChIKey is XUMZXCKWTGAWKQ-IYNMMGGUSA-N. The full InChI is InChI=1S/C35H44F2N6O9/c1-3-4-16-51-34(50)42-14-12-41(13-15-42)33(49)23(9-10-30(45)46)39-31(47)25-18-27(22-8-7-21(2)17-24(22)38-25)52-20-29(44)43-11-5-6-26(43)32(48)40-28-19-35(28,36)37/h7-8,17-18,23,26,28H,3-6,9-16,19-20H2,1-2H3,(H,39,47)(H,40,48)(H,45,46)/t23?,26-,28-/m0/s1.

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

5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 730.77 g/mol, XLogP of 2.48, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-butoxycarbonylpiperazin-1-yl)-4-[[4-[2-[(2S)-2-[[(1S)-2,2-difluorocyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68601108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).