methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H66N8O6 — CID 163824198

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163824198) has the molecular formula C54H66N8O6 and a molecular weight of 923.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163824198
• Molecular Formula: C54H66N8O6
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.51
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(C4=CC=CC4C4=C(c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)CC=C4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C54H66N8O6/c1-29(2)47(59-53(65)67-5)51(63)61-43-19-9-7-13-33(43)27-45(61)49-55-39-23-21-31(25-41(39)57-49)35-15-11-17-37(35)38-18-12-16-36(38)32-22-24-40-42(26-32)58-50(56-40)46-28-34-14-8-10-20-44(34)62(46)52(64)48(30(3)4)60-54(66)68-6/h11-12,15,17-18,21-26,29-30,33-34,37,43-48H,7-10,13-14,16,19-20,27-28H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t33-,34-,37?,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: NYAAOVZBJATXQQ-QRAXEHQXSA-N
• XLogP: 9.85
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	9.85
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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163824198) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(C4=CC=CC4C4=C(c5ccc6nc([C@@H]7C[C@@H]8CCCC[C@@H]8N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c6c5)CC=C4)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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 NYAAOVZBJATXQQ-QRAXEHQXSA-N. The full InChI is InChI=1S/C54H66N8O6/c1-29(2)47(59-53(65)67-5)51(63)61-43-19-9-7-13-33(43)27-45(61)49-55-39-23-21-31(25-41(39)57-49)35-15-11-17-37(35)38-18-12-16-36(38)32-22-24-40-42(26-32)58-50(56-40)46-28-34-14-8-10-20-44(34)62(46)52(64)48(30(3)4)60-54(66)68-6/h11-12,15,17-18,21-26,29-30,33-34,37,43-48H,7-10,13-14,16,19-20,27-28H2,1-6H3,(H,55,57)(H,56,58)(H,59,65)(H,60,66)/t33-,34-,37?,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[2-[2-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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 923.17 g/mol, XLogP of 9.85, 11 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-[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]cyclopenta-2,4-dien-1-yl]cyclopenta-1,3-dien-1-yl]-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 163824198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).