methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

C56H56N8O6 — CID 139299600

About methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 139299600) has the molecular formula C56H56N8O6 and a molecular weight of 937.11 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 139299600
• Molecular Formula: C56H56N8O6
• Molecular Weight: 937.11 g/mol
• Exact Mass: 936.43
• IUPAC Name: methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CC7(C)C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccc(C7CCC7)cc6)nc54)c3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C56H56N8O6/c1-56-28-44(64(45(56)29-56)53(66)47(62-55(68)70-3)36-18-14-32(15-19-36)31-10-7-11-31)50-58-42-25-22-38-26-37(21-24-41(38)48(42)60-50)33-12-16-34(17-13-33)43-30-57-51(59-43)49-39-20-23-40(27-39)63(49)52(65)46(61-54(67)69-2)35-8-5-4-6-9-35/h4-6,8-9,12-19,21-22,24-26,30-31,39-40,44-47,49H,7,10-11,20,23,27-29H2,1-3H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t39-,40+,44-,45+,46+,47+,49-,56?/m0/s1
• InChIKey: NKNFHNGAOWZMAH-ATADMWBISA-N
• XLogP: 10.34
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.11
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 139299600) is methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CC7(C)C[C@H]7N6C(=O)[C@H](NC(=O)OC)c6ccc(C7CCC7)cc6)nc54)c3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is NKNFHNGAOWZMAH-ATADMWBISA-N. The full InChI is InChI=1S/C56H56N8O6/c1-56-28-44(64(45(56)29-56)53(66)47(62-55(68)70-3)36-18-14-32(15-19-36)31-10-7-11-31)50-58-42-25-22-38-26-37(21-24-41(38)48(42)60-50)33-12-16-34(17-13-33)43-30-57-51(59-43)49-39-20-23-40(27-39)63(49)52(65)46(61-54(67)69-2)35-8-5-4-6-9-35/h4-6,8-9,12-19,21-22,24-26,30-31,39-40,44-47,49H,7,10-11,20,23,27-29H2,1-3H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t39-,40+,44-,45+,46+,47+,49-,56?/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 937.11 g/mol, XLogP of 10.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(1R,3S,4S)-3-[5-[4-[2-[(1R,3S)-2-[(2R)-2-(4-cyclobutylphenyl)-2-(methoxycarbonylamino)acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139299600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).