methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate

C52H56N8O6 — CID 123216240

About methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123216240) has the molecular formula C52H56N8O6 and a molecular weight of 889.07 g/mol. Its IUPAC name is methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123216240
• Molecular Formula: C52H56N8O6
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.43
• IUPAC Name: methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]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)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1
• InChI: InChI=1S/C52H56N8O6/c1-51(2,3)44(58-50(64)66-5)48(62)60-38-20-19-37(25-38)43(60)46-54-27-39(56-46)31-13-11-30(12-14-31)33-15-16-35-24-36(18-17-34(35)23-33)40-28-53-45(55-40)41-26-52(21-22-52)29-59(41)47(61)42(57-49(63)65-4)32-9-7-6-8-10-32/h6-18,23-24,27-28,37-38,41-44H,19-22,25-26,29H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t37-,38+,41-,42?,43-,44+/m0/s1
• InChIKey: JINJHRDQMIIDCD-YERSWSIESA-N
• XLogP: 9.26
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate (CID 123216240) is methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]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)C)[nH]5)cc4)ccc3c2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JINJHRDQMIIDCD-YERSWSIESA-N. The full InChI is InChI=1S/C52H56N8O6/c1-51(2,3)44(58-50(64)66-5)48(62)60-38-20-19-37(25-38)43(60)46-54-27-39(56-46)31-13-11-30(12-14-31)33-15-16-35-24-36(18-17-34(35)23-33)40-28-53-45(55-40)41-26-52(21-22-52)29-59(41)47(61)42(57-49(63)65-4)32-9-7-6-8-10-32/h6-18,23-24,27-28,37-38,41-44H,19-22,25-26,29H2,1-5H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t37-,38+,41-,42?,43-,44+/m0/s1.

What are the key properties of methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 889.07 g/mol, XLogP of 9.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-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]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123216240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).