butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C37H50N6O7 — CID 68599189

About butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68599189) has the molecular formula C37H50N6O7 and a molecular weight of 690.84 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68599189
• Molecular Formula: C37H50N6O7
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.37
• IUPAC Name: butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N(C3CCC3)C3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C37H50N6O7/c1-3-4-20-49-37(48)41-18-16-40(17-19-41)33(44)23-38-35(46)30-22-32(28-14-13-25(2)21-29(28)39-30)50-24-34(45)42-15-7-12-31(42)36(47)43(26-8-5-9-26)27-10-6-11-27/h13-14,21-22,26-27,31H,3-12,15-20,23-24H2,1-2H3,(H,38,46)/t31-/m0/s1
• InChIKey: ISICAGXIMNWGAW-HKBQPEDESA-N
• XLogP: 3.66
• TPSA: 141.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68599189) is butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)N(C3CCC3)C3CCC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The InChIKey is ISICAGXIMNWGAW-HKBQPEDESA-N. The full InChI is InChI=1S/C37H50N6O7/c1-3-4-20-49-37(48)41-18-16-40(17-19-41)33(44)23-38-35(46)30-22-32(28-14-13-25(2)21-29(28)39-30)50-24-34(45)42-15-7-12-31(42)36(47)43(26-8-5-9-26)27-10-6-11-27/h13-14,21-22,26-27,31H,3-12,15-20,23-24H2,1-2H3,(H,38,46)/t31-/m0/s1.

What are the key properties of butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 690.84 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[(2S)-2-[di(cyclobutyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68599189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).