butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate

C37H50N10O7 — CID 68597467

About butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 68597467) has the molecular formula C37H50N10O7 and a molecular weight of 746.87 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate
• PubChem CID: 68597467
• Molecular Formula: C37H50N10O7
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.39
• IUPAC Name: butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCc2nn[nH]n2)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C37H50N10O7/c1-4-5-20-53-37(52)46-18-16-45(17-19-46)36(51)27(13-14-32-41-43-44-42-32)40-33(48)29-22-31(26-12-11-23(2)21-28(26)39-29)54-24(3)35(50)47-15-7-10-30(47)34(49)38-25-8-6-9-25/h11-12,21-22,24-25,27,30H,4-10,13-20H2,1-3H3,(H,38,49)(H,40,48)(H,41,42,43,44)/t24-,27+,30+/m1/s1
• InChIKey: PWGVNVCOYXRSFM-XWJWOQKWSA-N
• XLogP: 2.30
• TPSA: 204.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate (CID 68597467) is butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCc2nn[nH]n2)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is PWGVNVCOYXRSFM-XWJWOQKWSA-N. The full InChI is InChI=1S/C37H50N10O7/c1-4-5-20-53-37(52)46-18-16-45(17-19-46)36(51)27(13-14-32-41-43-44-42-32)40-33(48)29-22-31(26-12-11-23(2)21-28(26)39-29)54-24(3)35(50)47-15-7-10-30(47)34(49)38-25-8-6-9-25/h11-12,21-22,24-25,27,30H,4-10,13-20H2,1-3H3,(H,38,49)(H,40,48)(H,41,42,43,44)/t24-,27+,30+/m1/s1.

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

butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 746.87 g/mol, XLogP of 2.30, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68597467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).