methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C58H70N10O10S4 — CID 71473887

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 71473887) has the molecular formula C58H70N10O10S4 and a molecular weight of 1195.53 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71473887
• Molecular Formula: C58H70N10O10S4
• Molecular Weight: 1195.53 g/mol
• Exact Mass: 1194.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCSC)C(=O)N1CCN(S(C)(=O)=O)C[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CN(S(C)(=O)=O)CCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1
• InChI: InChI=1S/C58H70N10O10S4/c1-77-57(71)63-47(23-29-79-3)55(69)67-27-25-65(81(5,73)74)35-51(67)53-59-33-49(61-53)43-19-15-41(16-20-43)45-31-37-7-11-39(45)13-9-38-8-12-40(14-10-37)46(32-38)42-17-21-44(22-18-42)50-34-60-54(62-50)52-36-66(82(6,75)76)26-28-68(52)56(70)48(24-30-80-4)64-58(72)78-2/h7-8,11-12,15-22,31-34,47-48,51-52H,9-10,13-14,23-30,35-36H2,1-6H3,(H,59,61)(H,60,62)(H,63,71)(H,64,72)/t47-,48-,51-,52-/m0/s1
• InChIKey: DGPQWUTXFJCBTP-UCKODPIDSA-N
• XLogP: 6.93
• TPSA: 249.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.53
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 71473887) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)N1CCN(S(C)(=O)=O)C[C@H]1c1ncc(-c2ccc(-c3cc4ccc3CCc3ccc(c(-c5ccc(-c6cnc([C@@H]7CN(S(C)(=O)=O)CCN7C(=O)[C@H](CCSC)NC(=O)OC)[nH]6)cc5)c3)CC4)cc2)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DGPQWUTXFJCBTP-UCKODPIDSA-N. The full InChI is InChI=1S/C58H70N10O10S4/c1-77-57(71)63-47(23-29-79-3)55(69)67-27-25-65(81(5,73)74)35-51(67)53-59-33-49(61-53)43-19-15-41(16-20-43)45-31-37-7-11-39(45)13-9-38-8-12-40(14-10-37)46(32-38)42-17-21-44(22-18-42)50-34-60-54(62-50)52-36-66(82(6,75)76)26-28-68(52)56(70)48(24-30-80-4)64-58(72)78-2/h7-8,11-12,15-22,31-34,47-48,51-52H,9-10,13-14,23-30,35-36H2,1-6H3,(H,59,61)(H,60,62)(H,63,71)(H,64,72)/t47-,48-,51-,52-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1195.53 g/mol, XLogP of 6.93, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[11-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylsulfonylpiperazin-2-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]-4-methylsulfonylpiperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71473887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).