methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C45H43N9O6 — CID 53377999

About methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 53377999) has the molecular formula C45H43N9O6 and a molecular weight of 805.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 53377999
• Molecular Formula: C45H43N9O6
• Molecular Weight: 805.90 g/mol
• Exact Mass: 805.33
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1
• InChI: InChI=1S/C45H43N9O6/c1-59-44(57)48-37(30-11-5-3-6-12-30)42(55)53-25-9-15-35(53)40-46-33-24-21-29(27-34(33)47-40)18-17-28-19-22-32(23-20-28)39-50-41(52-51-39)36-16-10-26-54(36)43(56)38(49-45(58)60-2)31-13-7-4-8-14-31/h3-8,11-14,19-24,27,35-38H,9-10,15-16,25-26H2,1-2H3,(H,46,47)(H,48,57)(H,49,58)(H,50,51,52)/t35-,36-,37+,38+/m0/s1
• InChIKey: AZBMBERYHSNJHB-CDBYGCFJSA-N
• XLogP: 6.27
• TPSA: 187.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.90
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 53377999) is methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]c4c3)cc2)n[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is AZBMBERYHSNJHB-CDBYGCFJSA-N. The full InChI is InChI=1S/C45H43N9O6/c1-59-44(57)48-37(30-11-5-3-6-12-30)42(55)53-25-9-15-35(53)40-46-33-24-21-29(27-34(33)47-40)18-17-28-19-22-32(23-20-28)39-50-41(52-51-39)36-16-10-26-54(36)43(56)38(49-45(58)60-2)31-13-7-4-8-14-31/h3-8,11-14,19-24,27,35-38H,9-10,15-16,25-26H2,1-2H3,(H,46,47)(H,48,57)(H,49,58)(H,50,51,52)/t35-,36-,37+,38+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 805.90 g/mol, XLogP of 6.27, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[3-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 53377999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).