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

C47H44N8O6 — CID 67345854

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

[(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 67345854) has the molecular formula C47H44N8O6 and a molecular weight of 816.92 g/mol. Its IUPAC name is [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• PubChem CID: 67345854
• Molecular Formula: C47H44N8O6
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.34
• IUPAC Name: [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
• SMILES: COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)nc3-4)cc2[nH]1)c1ccccc1
• InChI: InChI=1S/C47H44N8O6/c1-61-47(60)53-40(31-12-6-3-7-13-31)45(57)54-24-8-14-37(54)42-48-34-22-19-29(27-36(34)50-42)17-16-28-18-21-33-32(26-28)20-23-35-41(33)51-43(49-35)38-15-9-25-55(38)44(56)39(52-46(58)59)30-10-4-2-5-11-30/h2-7,10-13,18-19,21-22,26-27,37-40,52H,8-9,14-15,20,23-25H2,1H3,(H,48,50)(H,49,51)(H,53,60)(H,58,59)/t37-,38-,39+,40+/m0/s1
• InChIKey: SIBBAUBSPFANDP-JPYDVTDNSA-N
• XLogP: 6.88
• TPSA: 185.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	6.88
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-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?

The IUPAC name of [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 67345854) is [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

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

The canonical SMILES for [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc2ccc(C#Cc3ccc4c(c3)CCc3[nH]c([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)c5ccccc5)nc3-4)cc2[nH]1)c1ccccc1.

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

The InChIKey is SIBBAUBSPFANDP-JPYDVTDNSA-N. The full InChI is InChI=1S/C47H44N8O6/c1-61-47(60)53-40(31-12-6-3-7-13-31)45(57)54-24-8-14-37(54)42-48-34-22-19-29(27-36(34)50-42)17-16-28-18-21-33-32(26-28)20-23-35-41(33)51-43(49-35)38-15-9-25-55(38)44(56)39(52-46(58)59)30-10-4-2-5-11-30/h2-7,10-13,18-19,21-22,26-27,37-40,52H,8-9,14-15,20,23-25H2,1H3,(H,48,50)(H,49,51)(H,53,60)(H,58,59)/t37-,38-,39+,40+/m0/s1.

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

[(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 816.92 g/mol, XLogP of 6.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[(2S)-2-[7-[2-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 67345854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).