butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C42H54FN5O8 — CID 68626432

About butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68626432) has the molecular formula C42H54FN5O8 and a molecular weight of 775.92 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68626432
• Molecular Formula: C42H54FN5O8
• Molecular Weight: 775.92 g/mol
• Exact Mass: 775.40
• IUPAC Name: butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3c3ccc(F)cc3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C42H54FN5O8/c1-7-8-24-54-41(53)47-22-20-46(21-23-47)40(52)32(17-18-37(49)56-42(4,5)6)45-38(50)34-26-36(31-16-11-27(2)25-33(31)44-34)55-28(3)39(51)48-19-9-10-35(48)29-12-14-30(43)15-13-29/h11-16,25-26,28,32,35H,7-10,17-24H2,1-6H3,(H,45,50)/t28-,32+,35+/m1/s1
• InChIKey: UWZITLSNUHFLHC-MRYJJYCOSA-N
• XLogP: 6.11
• TPSA: 147.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.92
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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 butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68626432) is butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3c3ccc(F)cc3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is UWZITLSNUHFLHC-MRYJJYCOSA-N. The full InChI is InChI=1S/C42H54FN5O8/c1-7-8-24-54-41(53)47-22-20-46(21-23-47)40(52)32(17-18-37(49)56-42(4,5)6)45-38(50)34-26-36(31-16-11-27(2)25-33(31)44-34)55-28(3)39(51)48-19-9-10-35(48)29-12-14-30(43)15-13-29/h11-16,25-26,28,32,35H,7-10,17-24H2,1-6H3,(H,45,50)/t28-,32+,35+/m1/s1.

What are the key properties of butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 775.92 g/mol, XLogP of 6.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).