methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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

C48H56N8O7 — CID 126543185

About methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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 126543185) has the molecular formula C48H56N8O7 and a molecular weight of 857.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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: 126543185
• Molecular Formula: C48H56N8O7
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.43
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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: COCC[C@H](NC(=O)OC)C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C48H56N8O7/c1-27(2)40(54-47(60)63-5)45(58)55-26-48(17-18-48)23-39(55)42-49-25-38(51-42)33-13-12-31-20-30(10-11-32(31)21-33)28-6-8-29(9-7-28)37-24-50-43(52-37)41-34-14-15-35(22-34)56(41)44(57)36(16-19-61-3)53-46(59)62-4/h6-13,20-21,24-25,27,34-36,39-41H,14-19,22-23,26H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t34?,35?,36-,39-,40-,41-/m0/s1
• InChIKey: SAICUYHUNNBGMK-DJMVBATPSA-N
• XLogP: 7.53
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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 126543185) is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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 COCC[C@H](NC(=O)OC)C(=O)N1C2CCC(C2)[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CC7(CC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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 SAICUYHUNNBGMK-DJMVBATPSA-N. The full InChI is InChI=1S/C48H56N8O7/c1-27(2)40(54-47(60)63-5)45(58)55-26-48(17-18-48)23-39(55)42-49-25-38(51-42)33-13-12-31-20-30(10-11-32(31)21-33)28-6-8-29(9-7-28)37-24-50-43(52-37)41-34-14-15-35(22-34)56(41)44(57)36(16-19-61-3)53-46(59)62-4/h6-13,20-21,24-25,27,34-36,39-41H,14-19,22-23,26H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t34?,35?,36-,39-,40-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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 857.02 g/mol, XLogP of 7.53, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(3S)-2-[(2S)-4-methoxy-2-(methoxycarbonylamino)butanoyl]-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 126543185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).