methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H58N8O6 — CID 163671956

About methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163671956) has the molecular formula C49H58N8O6 and a molecular weight of 855.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163671956
• Molecular Formula: C49H58N8O6
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.45
• IUPAC Name: methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CC7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C49H58N8O6/c1-27(2)41(54-47(60)62-5)45(58)56-26-49(19-20-49)24-40(56)43-50-25-38(53-43)33-14-12-31(13-15-33)30-8-10-32(11-9-30)34-16-18-36-37(23-34)52-44(51-36)39-22-29-7-17-35(21-29)57(39)46(59)42(28(3)4)55-48(61)63-6/h8-16,18,23,25,27-29,35,39-42H,7,17,19-22,24,26H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t29?,35-,39?,40?,41-,42-/m0/s1
• InChIKey: JDIIHYUTTZHKTI-UCWQPRBASA-N
• XLogP: 8.54
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163671956) is methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CC7CC[C@@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JDIIHYUTTZHKTI-UCWQPRBASA-N. The full InChI is InChI=1S/C49H58N8O6/c1-27(2)41(54-47(60)62-5)45(58)56-26-49(19-20-49)24-40(56)43-50-25-38(53-43)33-14-12-31(13-15-33)30-8-10-32(11-9-30)34-16-18-36-37(23-34)52-44(51-36)39-22-29-7-17-35(21-29)57(39)46(59)42(28(3)4)55-48(61)63-6/h8-16,18,23,25,27-29,35,39-42H,7,17,19-22,24,26H2,1-6H3,(H,50,53)(H,51,52)(H,54,60)(H,55,61)/t29?,35-,39?,40?,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 855.05 g/mol, XLogP of 8.54, 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-[6-[5-[4-[4-[2-[(1S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.2.1]octan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163671956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).