methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H68N8O6 — CID 123210157

About methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123210157) has the molecular formula C51H68N8O6 and a molecular weight of 889.15 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123210157
• Molecular Formula: C51H68N8O6
• Molecular Weight: 889.15 g/mol
• Exact Mass: 888.53
• IUPAC Name: methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC(C)(C)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(C)(C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3C3(CCCC3)CC4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C51H68N8O6/c1-29(2)41(56-47(62)64-9)45(60)58-27-49(5,6)23-38(58)43-52-25-36(54-43)32-15-13-31(14-16-32)33-17-18-34(35-19-22-51(40(33)35)20-11-12-21-51)37-26-53-44(55-37)39-24-50(7,8)28-59(39)46(61)42(30(3)4)57-48(63)65-10/h13-18,25-26,29-30,38-39,41-42H,11-12,19-24,27-28H2,1-10H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)
• InChIKey: OCSPRDWYVBHNAU-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.15
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123210157) is methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(C)(C)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC(C)(C)CN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)c4c3C3(CCCC3)CC4)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OCSPRDWYVBHNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N8O6/c1-29(2)41(56-47(62)64-9)45(60)58-27-49(5,6)23-38(58)43-52-25-36(54-43)32-15-13-31(14-16-32)33-17-18-34(35-19-22-51(40(33)35)20-11-12-21-51)37-26-53-44(55-37)39-24-50(7,8)28-59(39)46(61)42(30(3)4)57-48(63)65-10/h13-18,25-26,29-30,38-39,41-42H,11-12,19-24,27-28H2,1-10H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63).

What are the key properties of methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 889.15 g/mol, XLogP of 9.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[5-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4,4-dimethylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-4,4-dimethylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123210157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).