methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

C50H54N8O6 — CID 123622358

About methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123622358) has the molecular formula C50H54N8O6 and a molecular weight of 863.03 g/mol. Its IUPAC name is methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123622358
• Molecular Formula: C50H54N8O6
• Molecular Weight: 863.03 g/mol
• Exact Mass: 862.42
• IUPAC Name: methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c(C7C8CCCC(C8)N7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)CC2C(C)C21)c1ccccc1
• InChI: InChI=1S/C50H54N8O6/c1-26(2)40(55-49(61)63-4)47(59)57-34-13-9-12-33(23-34)44(57)46-52-37-21-19-32-22-31(18-20-35(32)42(37)54-46)28-14-16-29(17-15-28)38-25-51-45(53-38)39-24-36-27(3)43(36)58(39)48(60)41(56-50(62)64-5)30-10-7-6-8-11-30/h6-8,10-11,14-22,25-27,33-34,36,39-41,43-44H,9,12-13,23-24H2,1-5H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: JTYIDRQXSHQTRY-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.03
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate (CID 123622358) is methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1C(c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c(C7C8CCCC(C8)N7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)CC2C(C)C21)c1ccccc1.

What is the InChIKey of methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JTYIDRQXSHQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N8O6/c1-26(2)40(55-49(61)63-4)47(59)57-34-13-9-12-33(23-34)44(57)46-52-37-21-19-32-22-31(18-20-35(32)42(37)54-46)28-14-16-29(17-15-28)38-25-51-45(53-38)39-24-36-27(3)43(36)58(39)48(60)41(56-50(62)64-5)30-10-7-6-8-11-30/h6-8,10-11,14-22,25-27,33-34,36,39-41,43-44H,9,12-13,23-24H2,1-5H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 863.03 g/mol, XLogP of 8.60, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[3-[5-[4-[2-[6-[2-(methoxycarbonylamino)-3-methylbutanoyl]-6-azabicyclo[3.2.1]octan-7-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123622358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).