methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

C61H74N8O8 — CID 126684841

About methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (PubChem CID 126684841) has the molecular formula C61H74N8O8 and a molecular weight of 1047.31 g/mol. Its IUPAC name is methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• PubChem CID: 126684841
• Molecular Formula: C61H74N8O8
• Molecular Weight: 1047.31 g/mol
• Exact Mass: 1046.56
• IUPAC Name: methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c7c6)c4)C[C@H]5C)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)OC
• InChI: InChI=1S/C61H74N8O8/c1-33-26-39-19-17-36(27-44(39)40-22-24-46-48(29-40)64-56(62-46)52-31-42-12-8-10-14-50(42)68(52)58(70)54(34(2)74-4)66-60(72)76-6)16-18-37-20-21-38(33)28-45(37)41-23-25-47-49(30-41)65-57(63-47)53-32-43-13-9-11-15-51(43)69(53)59(71)55(35(3)75-5)67-61(73)77-7/h17,19-25,27-30,33-35,42-43,50-55H,8-16,18,26,31-32H2,1-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t33-,34-,35-,42+,43+,50+,51+,52+,53+,54+,55+/m1/s1
• InChIKey: NEZDMRHWIZBCQH-KHUGHSSKSA-N
• XLogP: 10.40
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.31
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate (CID 126684841) is methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)[nH]c7c6)c4)C[C@H]5C)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)[C@@H](C)OC.

What is the InChIKey of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

The InChIKey is NEZDMRHWIZBCQH-KHUGHSSKSA-N. The full InChI is InChI=1S/C61H74N8O8/c1-33-26-39-19-17-36(27-44(39)40-22-24-46-48(29-40)64-56(62-46)52-31-42-12-8-10-14-50(42)68(52)58(70)54(34(2)74-4)66-60(72)76-6)16-18-37-20-21-38(33)28-45(37)41-23-25-47-49(30-41)65-57(63-47)53-32-43-13-9-11-15-51(43)69(53)59(71)55(35(3)75-5)67-61(73)77-7/h17,19-25,27-30,33-35,42-43,50-55H,8-16,18,26,31-32H2,1-7H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t33-,34-,35-,42+,43+,50+,51+,52+,53+,54+,55+/m1/s1.

What are the key properties of methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate has a molecular weight of 1047.31 g/mol, XLogP of 10.40, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-1-[(2S,3aS,7aS)-2-[6-[(2R)-11-[2-[(2S,3aS,7aS)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126684841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).