methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C55H66N8O6 — CID 90181315

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90181315) has the molecular formula C55H66N8O6 and a molecular weight of 935.18 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90181315
• Molecular Formula: C55H66N8O6
• Molecular Weight: 935.18 g/mol
• Exact Mass: 934.51
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C2CCC(C2)[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C7CCC(C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2[nH]1)C(C)C
• InChI: InChI=1S/C55H66N8O6/c1-29(2)45(60-53(66)68-5)51(64)62-36-16-13-34(23-36)47(62)49-56-28-44(59-49)32-11-9-31(10-12-32)38-18-19-39(41-27-55(26-40(38)41)21-7-8-22-55)33-15-20-42-43(25-33)58-50(57-42)48-35-14-17-37(24-35)63(48)52(65)46(30(3)4)61-54(67)69-6/h9-12,15,18-20,25,28-30,34-37,45-48H,7-8,13-14,16-17,21-24,26-27H2,1-6H3,(H,56,59)(H,57,58)(H,60,66)(H,61,67)/t34?,35?,36?,37?,45-,46?,47-,48-/m0/s1
• InChIKey: OHYDBKFAKQYBJE-XNEWIDTHSA-N
• XLogP: 9.81
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.18
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90181315) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C2CCC(C2)[C@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C7CCC(C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OHYDBKFAKQYBJE-XNEWIDTHSA-N. The full InChI is InChI=1S/C55H66N8O6/c1-29(2)45(60-53(66)68-5)51(64)62-36-16-13-34(23-36)47(62)49-56-28-44(59-49)32-11-9-31(10-12-32)38-18-19-39(41-27-55(26-40(38)41)21-7-8-22-55)33-15-20-42-43(25-33)58-50(57-42)48-35-14-17-37(24-35)63(48)52(65)46(30(3)4)61-54(67)69-6/h9-12,15,18-20,25,28-30,34-37,45-48H,7-8,13-14,16-17,21-24,26-27H2,1-6H3,(H,56,59)(H,57,58)(H,60,66)(H,61,67)/t34?,35?,36?,37?,45-,46?,47-,48-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 935.18 g/mol, XLogP of 9.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3S)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90181315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).