methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C64H78N8O6 — CID 89282429

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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 89282429) has the molecular formula C64H78N8O6 and a molecular weight of 1055.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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: 89282429
• Molecular Formula: C64H78N8O6
• Molecular Weight: 1055.38 g/mol
• Exact Mass: 1054.60
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1/C=C(/c2ccc(-c3cnc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)C(=C)CCc2ccc(c(-c3ccc(-c4cnc([C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c2)CC1
• InChI: InChI=1S/C64H78N8O6/c1-37(2)57(69-63(75)77-7)61(73)71-53-15-11-9-13-47(53)33-55(71)59-65-35-51(67-59)45-27-23-42(24-28-45)49-31-39(5)17-21-43-22-20-41(19-18-40(49)6)32-50(43)44-25-29-46(30-26-44)52-36-66-60(68-52)56-34-48-14-10-12-16-54(48)72(56)62(74)58(38(3)4)70-64(76)78-8/h20,22-32,35-38,47-48,53-58H,5-6,9-19,21,33-34H2,1-4,7-8H3,(H,65,67)(H,66,68)(H,69,75)(H,70,76)/b49-31+/t47-,48-,53-,54-,55-,56-,57-,58-/m0/s1
• InChIKey: ZJDPMVSINQHCDQ-FPRDXRDQSA-N
• XLogP: 12.63
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.38
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89282429) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C1/C=C(/c2ccc(-c3cnc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)C(=C)CCc2ccc(c(-c3ccc(-c4cnc([C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)c2)CC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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 ZJDPMVSINQHCDQ-FPRDXRDQSA-N. The full InChI is InChI=1S/C64H78N8O6/c1-37(2)57(69-63(75)77-7)61(73)71-53-15-11-9-13-47(53)33-55(71)59-65-35-51(67-59)45-27-23-42(24-28-45)49-31-39(5)17-21-43-22-20-41(19-18-40(49)6)32-50(43)44-25-29-46(30-26-44)52-36-66-60(68-52)56-34-48-14-10-12-16-54(48)72(56)62(74)58(38(3)4)70-64(76)78-8/h20,22-32,35-38,47-48,53-58H,5-6,9-19,21,33-34H2,1-4,7-8H3,(H,65,67)(H,66,68)(H,69,75)(H,70,76)/b49-31+/t47-,48-,53-,54-,55-,56-,57-,58-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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 1055.38 g/mol, XLogP of 12.63, 12 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,3aS,7aS)-2-[5-[4-[(5E)-5-[4-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylidene-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]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 89282429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).