butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate

C36H50N6O8 — CID 68597189

About butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate (PubChem CID 68597189) has the molecular formula C36H50N6O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate
• PubChem CID: 68597189
• Molecular Formula: C36H50N6O8
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.37
• IUPAC Name: butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)C(C)(C)O)CC1
• InChI: InChI=1S/C36H50N6O8/c1-5-6-19-49-35(47)41-17-15-40(16-18-41)34(46)31(36(3,4)48)39-32(44)27-21-29(25-13-12-23(2)20-26(25)38-27)50-22-30(43)42-14-8-11-28(42)33(45)37-24-9-7-10-24/h12-13,20-21,24,28,31,48H,5-11,14-19,22H2,1-4H3,(H,37,45)(H,39,44)/t28-,31+/m0/s1
• InChIKey: APYOVRGGRCRMQL-QCENPCRXSA-N
• XLogP: 2.53
• TPSA: 170.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	2.53
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 butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate (CID 68597189) is butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)C(C)(C)O)CC1.

What is the InChIKey of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate?

The InChIKey is APYOVRGGRCRMQL-QCENPCRXSA-N. The full InChI is InChI=1S/C36H50N6O8/c1-5-6-19-49-35(47)41-17-15-40(16-18-41)34(46)31(36(3,4)48)39-32(44)27-21-29(25-13-12-23(2)20-26(25)38-27)50-22-30(43)42-14-8-11-28(42)33(45)37-24-9-7-10-24/h12-13,20-21,24,28,31,48H,5-11,14-19,22H2,1-4H3,(H,37,45)(H,39,44)/t28-,31+/m0/s1.

What are the key properties of butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate has a molecular weight of 694.83 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-3-hydroxy-3-methylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68597189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).