methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C54H52N8O6 — CID 118569553

About methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118569553) has the molecular formula C54H52N8O6 and a molecular weight of 909.06 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118569553
• Molecular Formula: C54H52N8O6
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.40
• IUPAC Name: methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CC(C)[C@@H](C)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C54H52N8O6/c1-29-25-43(61(30(29)2)51(63)44(59-53(65)67-3)31-11-7-5-8-12-31)49-55-41-23-18-35-26-33(16-21-39(35)46(41)57-49)34-17-22-40-36(27-34)19-24-42-47(40)58-50(56-42)48-37-15-20-38(28-37)62(48)52(64)45(60-54(66)68-4)32-13-9-6-10-14-32/h5-14,16-19,21-24,26-27,29-30,37-38,43-45,48H,15,20,25,28H2,1-4H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t29?,30-,37+,38-,43+,44-,45-,48+/m1/s1
• InChIKey: FBERONFXBRAUDQ-VPJAXVRRSA-N
• XLogP: 9.96
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118569553) is methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CC(C)[C@@H](C)N7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FBERONFXBRAUDQ-VPJAXVRRSA-N. The full InChI is InChI=1S/C54H52N8O6/c1-29-25-43(61(30(29)2)51(63)44(59-53(65)67-3)31-11-7-5-8-12-31)49-55-41-23-18-35-26-33(16-21-39(35)46(41)57-49)34-17-22-40-36(27-34)19-24-42-47(40)58-50(56-42)48-37-15-20-38(28-37)62(48)52(64)45(60-54(66)68-4)32-13-9-6-10-14-32/h5-14,16-19,21-24,26-27,29-30,37-38,43-45,48H,15,20,25,28H2,1-4H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t29?,30-,37+,38-,43+,44-,45-,48+/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 909.06 g/mol, XLogP of 9.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2R,5S)-5-[7-[2-[(1R,3S,4S)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-2,3-dimethylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118569553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).