methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C38H45N7O5 — CID 129198445

About methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129198445) has the molecular formula C38H45N7O5 and a molecular weight of 679.82 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129198445
• Molecular Formula: C38H45N7O5
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.35
• IUPAC Name: methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOc1ccc(N2[C@@H](c3ccc4nc[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1
• InChI: InChI=1S/C38H45N7O5/c1-23(2)35(43-38(47)49-4)37(46)44-17-5-6-34(44)36-41-29-14-8-25(21-31(29)42-36)33-16-15-32(24-7-13-28-30(20-24)40-22-39-28)45(33)26-9-11-27(12-10-26)50-19-18-48-3/h7-14,20-23,32-35H,5-6,15-19H2,1-4H3,(H,39,40)(H,41,42)(H,43,47)/t32-,33-,34+,35?/m1/s1
• InChIKey: PFKDJMDKZSBSKK-ANDILNNCSA-N
• XLogP: 6.59
• TPSA: 137.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129198445) is methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOc1ccc(N2[C@@H](c3ccc4nc[nH]c4c3)CC[C@@H]2c2ccc3nc([C@@H]4CCCN4C(=O)C(NC(=O)OC)C(C)C)[nH]c3c2)cc1.

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

The InChIKey is PFKDJMDKZSBSKK-ANDILNNCSA-N. The full InChI is InChI=1S/C38H45N7O5/c1-23(2)35(43-38(47)49-4)37(46)44-17-5-6-34(44)36-41-29-14-8-25(21-31(29)42-36)33-16-15-32(24-7-13-28-30(20-24)40-22-39-28)45(33)26-9-11-27(12-10-26)50-19-18-48-3/h7-14,20-23,32-35H,5-6,15-19H2,1-4H3,(H,39,40)(H,41,42)(H,43,47)/t32-,33-,34+,35?/m1/s1.

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

methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 679.82 g/mol, XLogP of 6.59, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[6-[(2R,5R)-5-(3H-benzimidazol-5-yl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129198445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).