methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C54H74N8O6S2 — CID 129201021

About methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 129201021) has the molecular formula C54H74N8O6S2 and a molecular weight of 995.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129201021
• Molecular Formula: C54H74N8O6S2
• Molecular Weight: 995.37 g/mol
• Exact Mass: 994.52
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(CCc2cc(-c3cnc([C@@H]4CC5CCCCC5N4C(=O)[C@H](CCSC)NC(=O)OC)[nH]3)c(CC)cc2-c2cnc([C@@H]3CC4CCCCC4N3C(=O)[C@H](CCSC)NC(=O)OC)[nH]2)cc1
• InChI: InChI=1S/C54H74N8O6S2/c1-7-33-17-19-34(20-18-33)21-22-36-28-39(43-31-55-49(57-43)47-29-37-13-9-11-15-45(37)61(47)51(63)41(23-25-69-5)59-53(65)67-3)35(8-2)27-40(36)44-32-56-50(58-44)48-30-38-14-10-12-16-46(38)62(48)52(64)42(24-26-70-6)60-54(66)68-4/h17-20,27-28,31-32,37-38,41-42,45-48H,7-16,21-26,29-30H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t37?,38?,41-,42-,45?,46?,47-,48-/m0/s1
• InChIKey: COLROLIOHVYGMU-DRURXLIHSA-N
• XLogP: 10.00
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.37
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 129201021) is methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCc1ccc(CCc2cc(-c3cnc([C@@H]4CC5CCCCC5N4C(=O)[C@H](CCSC)NC(=O)OC)[nH]3)c(CC)cc2-c2cnc([C@@H]3CC4CCCCC4N3C(=O)[C@H](CCSC)NC(=O)OC)[nH]2)cc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is COLROLIOHVYGMU-DRURXLIHSA-N. The full InChI is InChI=1S/C54H74N8O6S2/c1-7-33-17-19-34(20-18-33)21-22-36-28-39(43-31-55-49(57-43)47-29-37-13-9-11-15-45(37)61(47)51(63)41(23-25-69-5)59-53(65)67-3)35(8-2)27-40(36)44-32-56-50(58-44)48-30-38-14-10-12-16-46(38)62(48)52(64)42(24-26-70-6)60-54(66)68-4/h17-20,27-28,31-32,37-38,41-42,45-48H,7-16,21-26,29-30H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t37?,38?,41-,42-,45?,46?,47-,48-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 995.37 g/mol, XLogP of 10.00, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-ethyl-5-[2-(4-ethylphenyl)ethyl]-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-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]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129201021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).