methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate

C52H63N7O7 — CID 176522111

About methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate

methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate (PubChem CID 176522111) has the molecular formula C52H63N7O7 and a molecular weight of 898.12 g/mol. Its IUPAC name is methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate
• PubChem CID: 176522111
• Molecular Formula: C52H63N7O7
• Molecular Weight: 898.12 g/mol
• Exact Mass: 897.48
• IUPAC Name: methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc5c(c4)C(C)(C)c4cc(NC(=O)[C@@H]6[C@H]7CC[C@H](C7)N6C(=C=O)[C@@H](NC(=O)OC)C(C)C)ccc4-5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C52H63N7O7/c1-27(2)44(56-50(63)65-7)43(26-60)58-34-17-13-32(21-34)46(58)48(61)53-33-16-19-36-35-18-14-29(22-37(35)52(5,6)38(36)25-33)30-15-20-39-40(23-30)55-47(54-39)42-24-31-11-9-10-12-41(31)59(42)49(62)45(28(3)4)57-51(64)66-8/h14-16,18-20,22-23,25,27-28,31-32,34,41-42,44-46H,9-13,17,21,24H2,1-8H3,(H,53,61)(H,54,55)(H,56,63)(H,57,64)/t31-,32-,34+,41-,42-,44-,45-,46-/m0/s1
• InChIKey: NDQDOIPHDBQONQ-HLKUUPAHSA-N
• XLogP: 8.64
• TPSA: 175.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.12
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate (CID 176522111) is methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3ccc(-c4ccc5c(c4)C(C)(C)c4cc(NC(=O)[C@@H]6[C@H]7CC[C@H](C7)N6C(=C=O)[C@@H](NC(=O)OC)C(C)C)ccc4-5)cc3[nH]2)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate?

The InChIKey is NDQDOIPHDBQONQ-HLKUUPAHSA-N. The full InChI is InChI=1S/C52H63N7O7/c1-27(2)44(56-50(63)65-7)43(26-60)58-34-17-13-32(21-34)46(58)48(61)53-33-16-19-36-35-18-14-29(22-37(35)52(5,6)38(36)25-33)30-15-20-39-40(23-30)55-47(54-39)42-24-31-11-9-10-12-41(31)59(42)49(62)45(28(3)4)57-51(64)66-8/h14-16,18-20,22-23,25,27-28,31-32,34,41-42,44-46H,9-13,17,21,24H2,1-8H3,(H,53,61)(H,54,55)(H,56,63)(H,57,64)/t31-,32-,34+,41-,42-,44-,45-,46-/m0/s1.

What are the key properties of methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate?

methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate has a molecular weight of 898.12 g/mol, XLogP of 8.64, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-2-[(1R,3S,4S)-3-[[7-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-9,9-dimethylfluoren-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-4-methyl-1-oxopent-1-en-3-yl]carbamate is sourced from PubChem (CID 176522111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).