methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate

C58H62N10O6 — CID 71474098

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate (PubChem CID 71474098) has the molecular formula C58H62N10O6 and a molecular weight of 995.20 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate
• PubChem CID: 71474098
• Molecular Formula: C58H62N10O6
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.49
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC#N)C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@H](CC#N)NC(=O)OC)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C58H62N10O6/c1-73-57(71)65-45(23-25-59)55(69)67-49-9-5-3-7-39(49)31-51(67)53-61-43-21-19-37(29-47(43)63-53)41-27-33-11-15-35(41)17-13-34-12-16-36(18-14-33)42(28-34)38-20-22-44-48(30-38)64-54(62-44)52-32-40-8-4-6-10-50(40)68(52)56(70)46(24-26-60)66-58(72)74-2/h11-12,15-16,19-22,27-30,39-40,45-46,49-52H,3-10,13-14,17-18,23-24,31-32H2,1-2H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t39-,40-,45-,46-,49-,50-,51-,52-/m0/s1
• InChIKey: GDBPQWFOYZHAJC-YBRUIIEASA-N
• XLogP: 9.60
• TPSA: 222.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.20
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate (CID 71474098) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](CC#N)C(=O)N1[C@H](c2nc3ccc(-c4cc5ccc4CCc4ccc(c(-c6ccc7nc([C@@H]8C[C@@H]9CCCC[C@@H]9N8C(=O)[C@H](CC#N)NC(=O)OC)[nH]c7c6)c4)CC5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate?

The InChIKey is GDBPQWFOYZHAJC-YBRUIIEASA-N. The full InChI is InChI=1S/C58H62N10O6/c1-73-57(71)65-45(23-25-59)55(69)67-49-9-5-3-7-39(49)31-51(67)53-61-43-21-19-37(29-47(43)63-53)41-27-33-11-15-35(41)17-13-34-12-16-36(18-14-33)42(28-34)38-20-22-44-48(30-38)64-54(62-44)52-32-40-8-4-6-10-50(40)68(52)56(70)46(24-26-60)66-58(72)74-2/h11-12,15-16,19-22,27-30,39-40,45-46,49-52H,3-10,13-14,17-18,23-24,31-32H2,1-2H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t39-,40-,45-,46-,49-,50-,51-,52-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate has a molecular weight of 995.20 g/mol, XLogP of 9.60, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-3-cyano-2-(methoxycarbonylamino)propanoyl]-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]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-cyano-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71474098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).