butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate

C35H48N6O8 — CID 68597948

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

butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate (PubChem CID 68597948) has the molecular formula C35H48N6O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate
• PubChem CID: 68597948
• Molecular Formula: C35H48N6O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.35
• IUPAC Name: butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCO)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C35H48N6O8/c1-3-4-19-48-35(47)40-16-14-39(15-17-40)34(46)26(12-18-42)38-32(44)28-21-30(25-11-10-23(2)20-27(25)37-28)49-22-31(43)41-13-6-9-29(41)33(45)36-24-7-5-8-24/h10-11,20-21,24,26,29,42H,3-9,12-19,22H2,1-2H3,(H,36,45)(H,38,44)
• InChIKey: IFCOISJMMCWJME-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 170.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	2.14
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-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate (CID 68597948) is butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CCO)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is IFCOISJMMCWJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O8/c1-3-4-19-48-35(47)40-16-14-39(15-17-40)34(46)26(12-18-42)38-32(44)28-21-30(25-11-10-23(2)20-27(25)37-28)49-22-31(43)41-13-6-9-29(41)33(45)36-24-7-5-8-24/h10-11,20-21,24,26,29,42H,3-9,12-19,22H2,1-2H3,(H,36,45)(H,38,44).

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

butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate has a molecular weight of 680.80 g/mol, XLogP of 2.14, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-4-hydroxybutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68597948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).