methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate

C31H35N7O3 — CID 144601496

About methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate

methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate (PubChem CID 144601496) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 144601496
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)N(C)CCCCc1nc2ccc(C#Cc3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2[nH]1
• InChI: InChI=1S/C31H35N7O3/c1-38(29(39)20-34-31(40)41-2)17-4-3-7-28-35-24-15-12-22(18-26(24)36-28)9-8-21-10-13-23(14-11-21)27-19-33-30(37-27)25-6-5-16-32-25/h10-15,18-19,25,32H,3-7,16-17,20H2,1-2H3,(H,33,37)(H,34,40)(H,35,36)
• InChIKey: HWUCCMDBLQCTGH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 128.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate (CID 144601496) is methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N(C)CCCCc1nc2ccc(C#Cc3ccc(-c4cnc(C5CCCN5)[nH]4)cc3)cc2[nH]1.

What is the InChIKey of methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate?

The InChIKey is HWUCCMDBLQCTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-38(29(39)20-34-31(40)41-2)17-4-3-7-28-35-24-15-12-22(18-26(24)36-28)9-8-21-10-13-23(14-11-21)27-19-33-30(37-27)25-6-5-16-32-25/h10-15,18-19,25,32H,3-7,16-17,20H2,1-2H3,(H,33,37)(H,34,40)(H,35,36).

What are the key properties of methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate?

methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate has a molecular weight of 553.67 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[methyl-[4-[6-[2-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]ethynyl]-1H-benzimidazol-2-yl]butyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 144601496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).