[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C49H46N8O6 — CID 67048121

About [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67048121) has the molecular formula C49H46N8O6 and a molecular weight of 842.96 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 67048121
• Molecular Formula: C49H46N8O6
• Molecular Weight: 842.96 g/mol
• Exact Mass: 842.35
• IUPAC Name: [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)ccc1-2)c1ccccc1
• InChI: InChI=1S/C49H46N8O6/c1-63-49(62)55-42(34-12-6-3-7-13-34)47(59)57-27-9-15-40(57)45-51-37-25-23-35-28-31(20-24-36(35)43(37)53-45)17-16-30-18-21-32(22-19-30)38-29-50-44(52-38)39-14-8-26-56(39)46(58)41(54-48(60)61)33-10-4-2-5-11-33/h2-7,10-13,18-22,24,28-29,39-42,54H,8-9,14-15,23,25-27H2,1H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t39-,40-,41+,42+/m0/s1
• InChIKey: FYURILBPRGRUDL-ATUXXYJQSA-N
• XLogP: 7.40
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.96
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67048121) is [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

What is the SMILES notation for [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The canonical SMILES for [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2c([nH]1)CCc1cc(C#Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)[nH]4)cc3)ccc1-2)c1ccccc1.

What is the InChIKey of [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The InChIKey is FYURILBPRGRUDL-ATUXXYJQSA-N. The full InChI is InChI=1S/C49H46N8O6/c1-63-49(62)55-42(34-12-6-3-7-13-34)47(59)57-27-9-15-40(57)45-51-37-25-23-35-28-31(20-24-36(35)43(37)53-45)17-16-30-18-21-32(22-19-30)38-29-50-44(52-38)39-14-8-26-56(39)46(58)41(54-48(60)61)33-10-4-2-5-11-33/h2-7,10-13,18-22,24,28-29,39-42,54H,8-9,14-15,23,25-27H2,1H3,(H,50,52)(H,51,53)(H,55,62)(H,60,61)/t39-,40-,41+,42+/m0/s1.

What are the key properties of [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

[(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 842.96 g/mol, XLogP of 7.40, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67048121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).