methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

C55H66N8O6 — CID 123752218

About methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate

methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (PubChem CID 123752218) has the molecular formula C55H66N8O6 and a molecular weight of 935.18 g/mol. Its IUPAC name is methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• PubChem CID: 123752218
• Molecular Formula: C55H66N8O6
• Molecular Weight: 935.18 g/mol
• Exact Mass: 934.51
• IUPAC Name: methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(O)C(NC(=O)OC)C(C)C)[nH]c5c4)c4c3CCC43CCCC3)c3ccccc23)[nH]1)C(C)C
• InChI: InChI=1S/C55H66N8O6/c1-31(2)47(60-53(66)68-5)51(64)62-27-11-15-44(62)49-56-30-43(59-49)39-21-20-37(35-13-7-8-14-36(35)39)38-19-18-34(46-40(38)23-26-55(46)24-9-10-25-55)33-17-22-41-42(29-33)58-50(57-41)45-16-12-28-63(45)52(65)48(32(3)4)61-54(67)69-6/h7-8,13-14,17-22,29-32,44-45,47-48,52,65H,9-12,15-16,23-28H2,1-6H3,(H,56,59)(H,57,58)(H,60,66)(H,61,67)
• InChIKey: DTZPNOFFDMUFRQ-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 177.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.18
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate (CID 123752218) is methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6C(O)C(NC(=O)OC)C(C)C)[nH]c5c4)c4c3CCC43CCCC3)c3ccccc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

The InChIKey is DTZPNOFFDMUFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66N8O6/c1-31(2)47(60-53(66)68-5)51(64)62-27-11-15-44(62)49-56-30-43(59-49)39-21-20-37(35-13-7-8-14-36(35)39)38-19-18-34(46-40(38)23-26-55(46)24-9-10-25-55)33-17-22-41-42(29-33)58-50(57-41)45-16-12-28-63(45)52(65)48(32(3)4)61-54(67)69-6/h7-8,13-14,17-22,29-32,44-45,47-48,52,65H,9-12,15-16,23-28H2,1-6H3,(H,56,59)(H,57,58)(H,60,66)(H,61,67).

What are the key properties of methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate?

methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate has a molecular weight of 935.18 g/mol, XLogP of 10.08, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-hydroxy-1-[2-[6-[7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-1-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 123752218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).