methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C62H72N8O6S2 — CID 126680934

About methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 126680934) has the molecular formula C62H72N8O6S2 and a molecular weight of 1089.44 g/mol. Its IUPAC name is methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 126680934
• Molecular Formula: C62H72N8O6S2
• Molecular Weight: 1089.44 g/mol
• Exact Mass: 1088.50
• IUPAC Name: methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(CCSC)C(=O)N1CC2CCCC2C1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc(C7C8CCCC8CN7C(=O)C(CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1
• InChI: InChI=1S/C62H72N8O6S2/c1-75-61(73)67-51(27-29-77-3)59(71)69-35-45-7-5-9-47(45)55(69)57-63-33-53(65-57)43-23-19-41(20-24-43)49-31-37-11-15-39(49)17-13-38-12-16-40(18-14-37)50(32-38)42-21-25-44(26-22-42)54-34-64-58(66-54)56-48-10-6-8-46(48)36-70(56)60(72)52(28-30-78-4)68-62(74)76-2/h11-12,15-16,19-26,31-34,45-48,51-52,55-56H,5-10,13-14,17-18,27-30,35-36H2,1-4H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74)
• InChIKey: PSBKWSOFLWPWJS-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.44
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 126680934) is methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(CCSC)C(=O)N1CC2CCCC2C1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc(C7C8CCCC8CN7C(=O)C(CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PSBKWSOFLWPWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72N8O6S2/c1-75-61(73)67-51(27-29-77-3)59(71)69-35-45-7-5-9-47(45)55(69)57-63-33-53(65-57)43-23-19-41(20-24-43)49-31-37-11-15-39(49)17-13-38-12-16-40(18-14-37)50(32-38)42-21-25-44(26-22-42)54-34-64-58(66-54)56-48-10-6-8-46(48)36-70(56)60(72)52(28-30-78-4)68-62(74)76-2/h11-12,15-16,19-26,31-34,45-48,51-52,55-56H,5-10,13-14,17-18,27-30,35-36H2,1-4H3,(H,63,65)(H,64,66)(H,67,73)(H,68,74).

What are the key properties of methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1089.44 g/mol, XLogP of 11.24, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[5-[4-[11-[4-[2-[2-[2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-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]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126680934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).