methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate

C45H53N7O3S — CID 89010729

About methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate

methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate (PubChem CID 89010729) has the molecular formula C45H53N7O3S and a molecular weight of 772.03 g/mol. Its IUPAC name is methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate
• PubChem CID: 89010729
• Molecular Formula: C45H53N7O3S
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.39
• IUPAC Name: methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate
• SMILES: C=C([C@@H](NC(=O)OC)C(C)C)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6SCCN6C(=O)CC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1
• InChI: InChI=1S/C45H53N7O3S/c1-27(2)39(50-43(54)55-7)28(3)52-26-45(16-17-45)22-37(52)40-46-25-36(48-40)34-15-14-32-20-31(12-13-33(32)21-34)29-8-10-30(11-9-29)35-24-47-41(49-35)42-51(18-19-56-42)38(53)23-44(4,5)6/h8-15,20-21,24-25,27,37,39,42H,3,16-19,22-23,26H2,1-2,4-7H3,(H,46,48)(H,47,49)(H,50,54)/t37-,39-,42-/m0/s1
• InChIKey: OCUVVBLHPNERST-RYUVBBIPSA-N
• XLogP: 9.72
• TPSA: 119.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate?

The IUPAC name of methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate (CID 89010729) is methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate is C=C([C@@H](NC(=O)OC)C(C)C)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6SCCN6C(=O)CC(C)(C)C)[nH]5)cc4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate?

The InChIKey is OCUVVBLHPNERST-RYUVBBIPSA-N. The full InChI is InChI=1S/C45H53N7O3S/c1-27(2)39(50-43(54)55-7)28(3)52-26-45(16-17-45)22-37(52)40-46-25-36(48-40)34-15-14-32-20-31(12-13-33(32)21-34)29-8-10-30(11-9-29)35-24-47-41(49-35)42-51(18-19-56-42)38(53)23-44(4,5)6/h8-15,20-21,24-25,27,37,39,42H,3,16-19,22-23,26H2,1-2,4-7H3,(H,46,48)(H,47,49)(H,50,54)/t37-,39-,42-/m0/s1.

What are the key properties of methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate?

methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate has a molecular weight of 772.03 g/mol, XLogP of 9.72, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-2-[(6S)-6-[5-[6-[4-[2-[(2S)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 89010729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).