methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate

C50H56N8O6 — CID 67683451

About methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67683451) has the molecular formula C50H56N8O6 and a molecular weight of 865.05 g/mol. Its IUPAC name is methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 67683451
• Molecular Formula: C50H56N8O6
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.43
• IUPAC Name: methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N(C)[C@H](c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C)c1ccccc1
• InChI: InChI=1S/C50H56N8O6/c1-29(2)41(55-48(61)63-6)47(60)58-28-50(21-22-50)25-40(58)44-51-27-39(53-44)37-20-19-35-23-34(17-18-36(35)24-37)31-13-15-32(16-14-31)38-26-52-45(54-38)43(30(3)4)57(5)46(59)42(56-49(62)64-7)33-11-9-8-10-12-33/h8-20,23-24,26-27,29-30,40-43H,21-22,25,28H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t40-,41-,42-,43-/m0/s1
• InChIKey: URUMLVUDFUSEIZ-MXGQMUSSSA-N
• XLogP: 8.97
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate (CID 67683451) is methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N(C)[C@H](c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1)C(C)C)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is URUMLVUDFUSEIZ-MXGQMUSSSA-N. The full InChI is InChI=1S/C50H56N8O6/c1-29(2)41(55-48(61)63-6)47(60)58-28-50(21-22-50)25-40(58)44-51-27-39(53-44)37-20-19-35-23-34(17-18-36(35)24-37)31-13-15-32(16-14-31)38-26-52-45(54-38)43(30(3)4)57(5)46(59)42(56-49(62)64-7)33-11-9-8-10-12-33/h8-20,23-24,26-27,29-30,40-43H,21-22,25,28H2,1-7H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)/t40-,41-,42-,43-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 865.05 g/mol, XLogP of 8.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[[(1S)-1-[5-[4-[6-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]-methylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67683451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).