methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H58N8O7 — CID 126543232

About methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 126543232) has the molecular formula C49H58N8O7 and a molecular weight of 871.05 g/mol. Its IUPAC name is methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126543232
• Molecular Formula: C49H58N8O7
• Molecular Weight: 871.05 g/mol
• Exact Mass: 870.44
• IUPAC Name: methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C49H58N8O7/c1-27(2)39(54-46(60)62-5)44(58)56-26-49(18-19-49)23-38(56)42-50-25-37(52-42)33-15-14-31-20-30(12-13-32(31)21-33)28-8-10-29(11-9-28)36-24-51-43(53-36)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)64-7)55-47(61)63-6/h8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t34-,35+,38-,39?,40-,41+/m0/s1
• InChIKey: UNKHAJXSBUIYGL-IRLPTCFMSA-N
• XLogP: 7.92
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.05
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 126543232) is methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-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-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)(C)OC)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UNKHAJXSBUIYGL-IRLPTCFMSA-N. The full InChI is InChI=1S/C49H58N8O7/c1-27(2)39(54-46(60)62-5)44(58)56-26-49(18-19-49)23-38(56)42-50-25-37(52-42)33-15-14-31-20-30(12-13-32(31)21-33)28-8-10-29(11-9-28)36-24-51-43(53-36)40-34-16-17-35(22-34)57(40)45(59)41(48(3,4)64-7)55-47(61)63-6/h8-15,20-21,24-25,27,34-35,38-41H,16-19,22-23,26H2,1-7H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t34-,35+,38-,39?,40-,41+/m0/s1.

What are the key properties of methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.05 g/mol, XLogP of 7.92, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-3-methoxy-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126543232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).