methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate

C59H64N10O6 — CID 126684925

About methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate (PubChem CID 126684925) has the molecular formula C59H64N10O6 and a molecular weight of 1009.22 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate
• PubChem CID: 126684925
• Molecular Formula: C59H64N10O6
• Molecular Weight: 1009.22 g/mol
• Exact Mass: 1008.50
• IUPAC Name: methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-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)C[C@H]5C)cc3[nH]2)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C59H64N10O6/c1-33-26-37-15-13-34(27-42(37)38-18-20-44-48(29-38)64-54(62-44)52-31-40-8-4-6-10-50(40)68(52)56(70)46(22-24-60)66-58(72)74-2)12-14-35-16-17-36(33)28-43(35)39-19-21-45-49(30-39)65-55(63-45)53-32-41-9-5-7-11-51(41)69(53)57(71)47(23-25-61)67-59(73)75-3/h13,15-21,27-30,33,40-41,46-47,50-53H,4-12,14,22-23,26,31-32H2,1-3H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t33-,40+,41+,46+,47+,50+,51+,52+,53+/m1/s1
• InChIKey: GGUIKKLMGHKTEH-YMCUSBSTSA-N
• XLogP: 10.16
• TPSA: 222.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.22
LogP ≤ 5	10.16
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-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate (CID 126684925) is methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-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)C[C@H]5C)cc3[nH]2)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate?

The InChIKey is GGUIKKLMGHKTEH-YMCUSBSTSA-N. The full InChI is InChI=1S/C59H64N10O6/c1-33-26-37-15-13-34(27-42(37)38-18-20-44-48(29-38)64-54(62-44)52-31-40-8-4-6-10-50(40)68(52)56(70)46(22-24-60)66-58(72)74-2)12-14-35-16-17-36(33)28-43(35)39-19-21-45-49(30-39)65-55(63-45)53-32-41-9-5-7-11-51(41)69(53)57(71)47(23-25-61)67-59(73)75-3/h13,15-21,27-30,33,40-41,46-47,50-53H,4-12,14,22-23,26,31-32H2,1-3H3,(H,62,64)(H,63,65)(H,66,72)(H,67,73)/t33-,40+,41+,46+,47+,50+,51+,52+,53+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate has a molecular weight of 1009.22 g/mol, XLogP of 10.16, 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-[(2R)-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]-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-cyano-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 126684925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).