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

C56H62N8O6 — CID 139299254

About methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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 139299254) has the molecular formula C56H62N8O6 and a molecular weight of 943.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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: 139299254
• Molecular Formula: C56H62N8O6
• Molecular Weight: 943.16 g/mol
• Exact Mass: 942.48
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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](NC(=O)OCC6CCCC6)c6ccccc6)[nH]5)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C56H62N8O6/c1-33(2)47(61-54(67)69-3)52(65)63-32-56(23-24-56)28-46(63)50-57-30-45(59-50)41-20-19-39-25-38(17-18-40(39)26-41)35-13-15-36(16-14-35)44-29-58-51(60-44)49-42-21-22-43(27-42)64(49)53(66)48(37-11-5-4-6-12-37)62-55(68)70-31-34-9-7-8-10-34/h4-6,11-20,25-26,29-30,33-34,42-43,46-49H,7-10,21-24,27-28,31-32H2,1-3H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t42-,43+,46-,47-,48-,49-/m0/s1
• InChIKey: BUSYUTGKUUXTRA-ZCTNVEIPSA-N
• XLogP: 10.43
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.16
LogP ≤ 5	10.43
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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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 139299254) is methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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](NC(=O)OCC6CCCC6)c6ccccc6)[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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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 BUSYUTGKUUXTRA-ZCTNVEIPSA-N. The full InChI is InChI=1S/C56H62N8O6/c1-33(2)47(61-54(67)69-3)52(65)63-32-56(23-24-56)28-46(63)50-57-30-45(59-50)41-20-19-39-25-38(17-18-40(39)26-41)35-13-15-36(16-14-35)44-29-58-51(60-44)49-42-21-22-43(27-42)64(49)53(66)48(37-11-5-4-6-12-37)62-55(68)70-31-34-9-7-8-10-34/h4-6,11-20,25-26,29-30,33-34,42-43,46-49H,7-10,21-24,27-28,31-32H2,1-3H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t42-,43+,46-,47-,48-,49-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[6-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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 943.16 g/mol, XLogP of 10.43, 13 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-(cyclopentylmethoxycarbonylamino)-2-phenylacetyl]-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 139299254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).