methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C55H66N8O6 — CID 126684976

About methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 126684976) has the molecular formula C55H66N8O6 and a molecular weight of 935.18 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 126684976
• Molecular Formula: C55H66N8O6
• Molecular Weight: 935.18 g/mol
• Exact Mass: 934.51
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]c6c5)c3)C[C@H]4C)cc2[nH]1
• InChI: InChI=1S/C55H66N8O6/c1-8-31(3)48(60-54(66)68-6)52(64)62-24-10-12-46(62)50-56-42-22-20-38(29-44(42)58-50)40-27-34-14-16-35-18-19-36(33(5)26-37(40)17-15-34)28-41(35)39-21-23-43-45(30-39)59-51(57-43)47-13-11-25-63(47)53(65)49(32(4)9-2)61-55(67)69-7/h15,17-23,27-33,46-49H,8-14,16,24-26H2,1-7H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t31-,32-,33+,46-,47-,48-,49-/m0/s1
• InChIKey: RJRKAXPVLZFTNM-SMFYZEDFSA-N
• XLogP: 10.09
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.18
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 126684976) is methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc6nc([C@@H]7CCCN7C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]c6c5)c3)C[C@H]4C)cc2[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is RJRKAXPVLZFTNM-SMFYZEDFSA-N. The full InChI is InChI=1S/C55H66N8O6/c1-8-31(3)48(60-54(66)68-6)52(64)62-24-10-12-46(62)50-56-42-22-20-38(29-44(42)58-50)40-27-34-14-16-35-18-19-36(33(5)26-37(40)17-15-34)28-41(35)39-21-23-43-45(30-39)59-51(57-43)47-13-11-25-63(47)53(65)49(32(4)9-2)61-55(67)69-7/h15,17-23,27-33,46-49H,8-14,16,24-26H2,1-7H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t31-,32-,33+,46-,47-,48-,49-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 935.18 g/mol, XLogP of 10.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S)-2-[6-[(2R)-11-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 126684976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).