methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate

C60H70N8O6 — CID 126735485

About methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate

methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate (PubChem CID 126735485) has the molecular formula C60H70N8O6 and a molecular weight of 999.27 g/mol. Its IUPAC name is methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate
• PubChem CID: 126735485
• Molecular Formula: C60H70N8O6
• Molecular Weight: 999.27 g/mol
• Exact Mass: 998.54
• IUPAC Name: methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@]9%10N(C(=O)OC)[C@@H](C(C)C)C(=O)N8%10)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C60H70N8O6/c1-33(2)52(65-58(71)73-5)56(69)66-49-13-8-7-11-41(49)31-50(66)54-61-45-24-22-39(29-47(45)63-54)43-27-35-14-18-37(43)19-15-36-17-21-38(20-16-35)44(28-36)40-23-25-46-48(30-40)64-55(62-46)51-32-42-12-9-10-26-60(42)67(51)57(70)53(34(3)4)68(60)59(72)74-6/h14,17-18,21-25,27-30,33-34,41-42,49-53H,7-13,15-16,19-20,26,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)/t41-,42-,49-,50-,51-,52-,53-,60+/m0/s1
• InChIKey: TXGORTOAVNIHGZ-DPLXSUSSSA-N
• XLogP: 11.14
• TPSA: 165.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.27
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate?

The IUPAC name of methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate (CID 126735485) is methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate.

What is the SMILES notation for methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate?

The canonical SMILES for methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@]9%10N(C(=O)OC)[C@@H](C(C)C)C(=O)N8%10)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate?

The InChIKey is TXGORTOAVNIHGZ-DPLXSUSSSA-N. The full InChI is InChI=1S/C60H70N8O6/c1-33(2)52(65-58(71)73-5)56(69)66-49-13-8-7-11-41(49)31-50(66)54-61-45-24-22-39(29-47(45)63-54)43-27-35-14-18-37(43)19-15-36-17-21-38(20-16-35)44(28-36)40-23-25-46-48(30-40)64-55(62-46)51-32-42-12-9-10-26-60(42)67(51)57(70)53(34(3)4)68(60)59(72)74-6/h14,17-18,21-25,27-30,33-34,41-42,49-53H,7-13,15-16,19-20,26,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)/t41-,42-,49-,50-,51-,52-,53-,60+/m0/s1.

What are the key properties of methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate?

methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate has a molecular weight of 999.27 g/mol, XLogP of 11.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5S,6aS,10aR)-5-[6-[11-[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]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-3-oxo-2-propan-2-yl-2,5,6,6a,7,8,9,10-octahydroimidazo[2,1-i]indole-1-carboxylate is sourced from PubChem (CID 126735485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).