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

C61H76N8O6 — CID 118971347

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118971347) has the molecular formula C61H76N8O6 and a molecular weight of 1017.33 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118971347
• Molecular Formula: C61H76N8O6
• Molecular Weight: 1017.33 g/mol
• Exact Mass: 1016.59
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCc1ccc(CCc2ccc(C)cc2-c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)cc1-c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c2c1
• InChI: InChI=1S/C61H76N8O6/c1-9-38-22-19-37(29-45(38)41-25-27-47-49(31-41)65-57(63-47)53-33-43-15-11-13-17-51(43)69(53)59(71)55(35(4)5)67-61(73)75-8)20-23-39-21-18-36(6)28-44(39)40-24-26-46-48(30-40)64-56(62-46)52-32-42-14-10-12-16-50(42)68(52)58(70)54(34(2)3)66-60(72)74-7/h18-19,21-22,24-31,34-35,42-43,50-55H,9-17,20,23,32-33H2,1-8H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t42-,43-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: BGFHZNBCZXIHJV-VNYAKXGHSA-N
• XLogP: 11.85
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.33
LogP ≤ 5	11.85
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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118971347) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCc1ccc(CCc2ccc(C)cc2-c2ccc3nc([C@@H]4C[C@@H]5CCCC[C@@H]5N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c3c2)cc1-c1ccc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c2c1.

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

The InChIKey is BGFHZNBCZXIHJV-VNYAKXGHSA-N. The full InChI is InChI=1S/C61H76N8O6/c1-9-38-22-19-37(29-45(38)41-25-27-47-49(31-41)65-57(63-47)53-33-43-15-11-13-17-51(43)69(53)59(71)55(35(4)5)67-61(73)75-8)20-23-39-21-18-36(6)28-44(39)40-24-26-46-48(30-40)64-56(62-46)52-32-42-14-10-12-16-50(42)68(52)58(70)54(34(2)3)66-60(72)74-7/h18-19,21-22,24-31,34-35,42-43,50-55H,9-17,20,23,32-33H2,1-8H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t42-,43-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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 1017.33 g/mol, XLogP of 11.85, 14 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-[6-[2-[2-[3-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-4-ethylphenyl]ethyl]-5-methylphenyl]-1H-benzimidazol-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 118971347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).