methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C60H68N8O6S2 — CID 71474262

About methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 71474262) has the molecular formula C60H68N8O6S2 and a molecular weight of 1061.39 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71474262
• Molecular Formula: C60H68N8O6S2
• Molecular Weight: 1061.39 g/mol
• Exact Mass: 1060.47
• IUPAC Name: methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCSC)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1
• InChI: InChI=1S/C60H68N8O6S2/c1-73-57(71)65-47(21-27-75-3)55(69)67-35-59(23-24-59)31-51(67)53-61-33-49(63-53)43-17-13-41(14-18-43)45-29-37-5-9-39(45)11-7-38-6-10-40(12-8-37)46(30-38)42-15-19-44(20-16-42)50-34-62-54(64-50)52-32-60(25-26-60)36-68(52)56(70)48(22-28-76-4)66-58(72)74-2/h5-6,9-10,13-20,29-30,33-34,47-48,51-52H,7-8,11-12,21-28,31-32,35-36H2,1-4H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t47-,48-,51-,52-/m0/s1
• InChIKey: ZVDZBMXXBFQCGX-UCKODPIDSA-N
• XLogP: 10.75
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.39
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 71474262) is methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CC8(CC8)CN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZVDZBMXXBFQCGX-UCKODPIDSA-N. The full InChI is InChI=1S/C60H68N8O6S2/c1-73-57(71)65-47(21-27-75-3)55(69)67-35-59(23-24-59)31-51(67)53-61-33-49(63-53)43-17-13-41(14-18-43)45-29-37-5-9-39(45)11-7-38-6-10-40(12-8-37)46(30-38)42-15-19-44(20-16-42)50-34-62-54(64-50)52-32-60(25-26-60)36-68(52)56(70)48(22-28-76-4)66-58(72)74-2/h5-6,9-10,13-20,29-30,33-34,47-48,51-52H,7-8,11-12,21-28,31-32,35-36H2,1-4H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t47-,48-,51-,52-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1061.39 g/mol, XLogP of 10.75, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(6S)-6-[5-[4-[11-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]phenyl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71474262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).