methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C53H62N8O6 — CID 118319148

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 118319148) has the molecular formula C53H62N8O6 and a molecular weight of 907.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118319148
• Molecular Formula: C53H62N8O6
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.48
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C2CC2C[C@@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CCC43CCCC3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C53H62N8O6/c1-27(2)45(58-51(64)66-5)49(62)60-40-22-32(40)24-42(60)47-54-26-39(57-47)30-11-9-29(10-12-30)35-15-14-34(36-17-20-53(44(35)36)18-7-8-19-53)31-13-16-37-38(21-31)56-48(55-37)43-25-33-23-41(33)61(43)50(63)46(28(3)4)59-52(65)67-6/h9-16,21,26-28,32-33,40-43,45-46H,7-8,17-20,22-25H2,1-6H3,(H,54,57)(H,55,56)(H,58,64)(H,59,65)/t32?,33?,40?,41?,42-,43+,45-,46-/m0/s1
• InChIKey: RFXFFJKYPZCXKA-GTVGKHOZSA-N
• XLogP: 9.13
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	9.13
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-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 118319148) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-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-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CC2C[C@@H]1c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CCC43CCCC3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RFXFFJKYPZCXKA-GTVGKHOZSA-N. The full InChI is InChI=1S/C53H62N8O6/c1-27(2)45(58-51(64)66-5)49(62)60-40-22-32(40)24-42(60)47-54-26-39(57-47)30-11-9-29(10-12-30)35-15-14-34(36-17-20-53(44(35)36)18-7-8-19-53)31-13-16-37-38(21-31)56-48(55-37)43-25-33-23-41(33)61(43)50(63)46(28(3)4)59-52(65)67-6/h9-16,21,26-28,32-33,40-43,45-46H,7-8,17-20,22-25H2,1-6H3,(H,54,57)(H,55,56)(H,58,64)(H,59,65)/t32?,33?,40?,41?,42-,43+,45-,46-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 907.13 g/mol, XLogP of 9.13, 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-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118319148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).