methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H74N8O6 — CID 129200691

About methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129200691) has the molecular formula C54H74N8O6 and a molecular weight of 931.24 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129200691
• Molecular Formula: C54H74N8O6
• Molecular Weight: 931.24 g/mol
• Exact Mass: 930.57
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(CCc2cc(-c3cnc([C@@H]4CC5CCCCC5N4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c(CC)cc2-c2cnc([C@@H]3CC4CCCCC4N3C(=O)C(NC(=O)OC)C(C)C)[nH]2)cc1
• InChI: InChI=1S/C54H74N8O6/c1-9-33-19-21-34(22-20-33)23-24-36-26-39(41-29-55-49(57-41)45-27-37-15-11-13-17-43(37)61(45)51(63)47(31(3)4)59-53(65)67-7)35(10-2)25-40(36)42-30-56-50(58-42)46-28-38-16-12-14-18-44(38)62(46)52(64)48(32(5)6)60-54(66)68-8/h19-22,25-26,29-32,37-38,43-48H,9-18,23-24,27-28H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t37?,38?,43?,44?,45-,46-,47?,48?/m0/s1
• InChIKey: URIXWKNVLCZILX-BJZVJOCLSA-N
• XLogP: 9.80
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.24
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129200691) is methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1ccc(CCc2cc(-c3cnc([C@@H]4CC5CCCCC5N4C(=O)C(NC(=O)OC)C(C)C)[nH]3)c(CC)cc2-c2cnc([C@@H]3CC4CCCCC4N3C(=O)C(NC(=O)OC)C(C)C)[nH]2)cc1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is URIXWKNVLCZILX-BJZVJOCLSA-N. The full InChI is InChI=1S/C54H74N8O6/c1-9-33-19-21-34(22-20-33)23-24-36-26-39(41-29-55-49(57-41)45-27-37-15-11-13-17-43(37)61(45)51(63)47(31(3)4)59-53(65)67-7)35(10-2)25-40(36)42-30-56-50(58-42)46-28-38-16-12-14-18-44(38)62(46)52(64)48(32(5)6)60-54(66)68-8/h19-22,25-26,29-32,37-38,43-48H,9-18,23-24,27-28H2,1-8H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t37?,38?,43?,44?,45-,46-,47?,48?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 931.24 g/mol, XLogP of 9.80, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129200691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).