methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H32N6O3 — CID 77471736

About methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77471736) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 77471736
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1CC(c2nc3ccc(-c4ccc(-c5ccc6nc[nH]c6c5)cc4)cc3[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C32H32N6O3/c1-18(2)29(37-32(40)41-4)31(39)38-16-19(3)13-28(38)30-35-25-12-10-23(15-27(25)36-30)21-7-5-20(6-8-21)22-9-11-24-26(14-22)34-17-33-24/h5-12,14-15,17-18,28-29H,3,13,16H2,1-2,4H3,(H,33,34)(H,35,36)(H,37,40)
• InChIKey: KODNJFBZDPDNHI-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77471736) is methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1CC(c2nc3ccc(-c4ccc(-c5ccc6nc[nH]c6c5)cc4)cc3[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KODNJFBZDPDNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-18(2)29(37-32(40)41-4)31(39)38-16-19(3)13-28(38)30-35-25-12-10-23(15-27(25)36-30)21-7-5-20(6-8-21)22-9-11-24-26(14-22)34-17-33-24/h5-12,14-15,17-18,28-29H,3,13,16H2,1-2,4H3,(H,33,34)(H,35,36)(H,37,40).

What are the key properties of methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 548.65 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[4-(3H-benzimidazol-5-yl)phenyl]-1H-benzimidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77471736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).