methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H51ClN8O6 — CID 139299439

About methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139299439) has the molecular formula C44H51ClN8O6 and a molecular weight of 823.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 139299439
• Molecular Formula: C44H51ClN8O6
• Molecular Weight: 823.39 g/mol
• Exact Mass: 822.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(Cl)c4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C44H51ClN8O6/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-8-34(52)39-46-21-33(48-39)30-15-11-25(20-31(30)45)24-10-14-29-26(18-24)12-16-32-37(29)49-40(47-32)38-27-9-13-28(19-27)53(38)42(55)36(23(3)4)51-44(57)59-6/h10-12,14-16,18,20-23,27-28,34-36,38H,7-9,13,17,19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t27-,28+,34-,35-,36?,38-/m0/s1
• InChIKey: NYKQUWSGFHRXIU-VCBJWFTBSA-N
• XLogP: 7.90
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.39
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 139299439) is methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)c(Cl)c4)ccc32)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NYKQUWSGFHRXIU-VCBJWFTBSA-N. The full InChI is InChI=1S/C44H51ClN8O6/c1-22(2)35(50-43(56)58-5)41(54)52-17-7-8-34(52)39-46-21-33(48-39)30-15-11-25(20-31(30)45)24-10-14-29-26(18-24)12-16-32-37(29)49-40(47-32)38-27-9-13-28(19-27)53(38)42(55)36(23(3)4)51-44(57)59-6/h10-12,14-16,18,20-23,27-28,34-36,38H,7-9,13,17,19H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t27-,28+,34-,35-,36?,38-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 823.39 g/mol, XLogP of 7.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-chloro-4-[2-[(1R,3S,4S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139299439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).