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

C48H58N8O7 — CID 67682522

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

methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 67682522) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 67682522
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• IUPAC Name: methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C(C)[C@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc32)[nH]1)C(C)C
• InChI: InChI=1S/C48H58N8O7/c1-25(2)39(53-47(59)61-5)45(57)55-27(4)26(3)21-38(55)43-50-36-16-13-32-22-31(12-15-35(32)41(36)52-43)28-7-9-29(10-8-28)37-24-49-44(51-37)42-33-11-14-34(23-33)56(42)46(58)40(54-48(60)62-6)30-17-19-63-20-18-30/h7-10,12-13,15-16,22,24-27,30,33-34,38-40,42H,11,14,17-21,23H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27?,33+,34-,38+,39+,40+,42+/m1/s1
• InChIKey: JSJGQAXQBWKGTH-HJUZGAKWSA-N
• XLogP: 7.66
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 67682522) is methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

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

The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1C(C)[C@H](C)C[C@H]1c1nc2c(ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)cc4)ccc32)[nH]1)C(C)C.

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

The InChIKey is JSJGQAXQBWKGTH-HJUZGAKWSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-25(2)39(53-47(59)61-5)45(57)55-27(4)26(3)21-38(55)43-50-36-16-13-32-22-31(12-15-35(32)41(36)52-43)28-7-9-29(10-8-28)37-24-49-44(51-37)42-33-11-14-34(23-33)56(42)46(58)40(54-48(60)62-6)30-17-19-63-20-18-30/h7-10,12-13,15-16,22,24-27,30,33-34,38-40,42H,11,14,17-21,23H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27?,33+,34-,38+,39+,40+,42+/m1/s1.

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

methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 859.04 g/mol, XLogP of 7.66, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(1R,3S,4S)-3-[5-[4-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4,5-dimethylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 67682522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).