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

C53H64N8O6 — CID 126684850

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126684850) has the molecular formula C53H64N8O6 and a molecular weight of 909.14 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126684850
• Molecular Formula: C53H64N8O6
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2cc3ccc2C[C@@H](C)c2ccc(c(C#Cc4cnc([C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c2)CC3)[nH]1)C(C)C
• InChI: InChI=1S/C53H64N8O6/c1-31(2)46(58-52(64)66-6)50(62)60-24-10-13-44(60)48-54-29-41(56-48)22-20-38-26-34-14-16-35-18-19-36(33(5)25-37(38)17-15-34)27-39(35)21-23-42-30-55-49(57-42)45-28-40-11-8-9-12-43(40)61(45)51(63)47(32(3)4)59-53(65)67-7/h15,17-19,26-27,29-33,40,43-47H,8-14,16,24-25,28H2,1-7H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t33-,40+,43+,44+,45+,46+,47+/m1/s1
• InChIKey: SRYVEHCEHGUZDL-HRCRHJHRSA-N
• XLogP: 7.63
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126684850) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#Cc2cc3ccc2C[C@@H](C)c2ccc(c(C#Cc4cnc([C@@H]5C[C@@H]6CCCC[C@@H]6N5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c2)CC3)[nH]1)C(C)C.

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

The InChIKey is SRYVEHCEHGUZDL-HRCRHJHRSA-N. The full InChI is InChI=1S/C53H64N8O6/c1-31(2)46(58-52(64)66-6)50(62)60-24-10-13-44(60)48-54-29-41(56-48)22-20-38-26-34-14-16-35-18-19-36(33(5)25-37(38)17-15-34)27-39(35)21-23-42-30-55-49(57-42)45-28-40-11-8-9-12-43(40)61(45)51(63)47(32(3)4)59-53(65)67-7/h15,17-19,26-27,29-33,40,43-47H,8-14,16,24-25,28H2,1-7H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t33-,40+,43+,44+,45+,46+,47+/m1/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.14 g/mol, XLogP of 7.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[(2R)-11-[2-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1H-imidazol-5-yl]ethynyl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126684850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).