methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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

C52H62N8O6 — CID 139299053

About methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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 139299053) has the molecular formula C52H62N8O6 and a molecular weight of 895.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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: 139299053
• Molecular Formula: C52H62N8O6
• Molecular Weight: 895.12 g/mol
• Exact Mass: 894.48
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OCC6CCCCC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C52H62N8O6/c1-30(2)44(58-50(63)65-4)49(62)59-29-52(20-21-52)25-43(59)46-53-27-42(56-46)38-17-16-36-22-35(14-15-37(36)23-38)33-10-12-34(13-11-33)41-26-54-47(57-41)45-39-18-19-40(24-39)60(45)48(61)31(3)55-51(64)66-28-32-8-6-5-7-9-32/h10-17,22-23,26-27,30-32,39-40,43-45H,5-9,18-21,24-25,28-29H2,1-4H3,(H,53,56)(H,54,57)(H,55,64)(H,58,63)/t31-,39-,40+,43-,44-,45-/m0/s1
• InChIKey: LIASVYNDLLTMMB-RQDDJXPRSA-N
• XLogP: 9.47
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.12
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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 139299053) is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@H](C)NC(=O)OCC6CCCCC6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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 LIASVYNDLLTMMB-RQDDJXPRSA-N. The full InChI is InChI=1S/C52H62N8O6/c1-30(2)44(58-50(63)65-4)49(62)59-29-52(20-21-52)25-43(59)46-53-27-42(56-46)38-17-16-36-22-35(14-15-37(36)23-38)33-10-12-34(13-11-33)41-26-54-47(57-41)45-39-18-19-40(24-39)60(45)48(61)31(3)55-51(64)66-28-32-8-6-5-7-9-32/h10-17,22-23,26-27,30-32,39-40,43-45H,5-9,18-21,24-25,28-29H2,1-4H3,(H,53,56)(H,54,57)(H,55,64)(H,58,63)/t31-,39-,40+,43-,44-,45-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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 895.12 g/mol, XLogP of 9.47, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclohexylmethoxycarbonylamino)propanoyl]-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 139299053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).