methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C55H70N8O6S2 — CID 89255126

About methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 89255126) has the molecular formula C55H70N8O6S2 and a molecular weight of 1003.35 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89255126
• Molecular Formula: C55H70N8O6S2
• Molecular Weight: 1003.35 g/mol
• Exact Mass: 1002.49
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CCSC)C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(/C(C)=C3/C=C\[C@H](C)CCc4ccc(cc4-c4ccc5nc([C@@H]6C[C@@H](C)CN6C(=O)[C@H](CCSC)NC(=O)OC)[nH]c5c4)CC3)cc2[nH]1
• InChI: InChI=1S/C55H70N8O6S2/c1-32-9-13-37(35(4)39-17-19-42-46(28-39)58-50(56-42)48-25-33(2)30-62(48)52(64)44(21-23-70-7)60-54(66)68-5)15-11-36-12-16-38(14-10-32)41(27-36)40-18-20-43-47(29-40)59-51(57-43)49-26-34(3)31-63(49)53(65)45(22-24-71-8)61-55(67)69-6/h9,12-13,16-20,27-29,32-34,44-45,48-49H,10-11,14-15,21-26,30-31H2,1-8H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/b13-9-,37-35-/t32-,33+,34+,44-,45-,48-,49-/m0/s1
• InChIKey: ZIABXRLENOPFRN-FOMIUFIUSA-N
• XLogP: 10.43
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.35
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 89255126) is methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)N1C[C@H](C)C[C@H]1c1nc2ccc(/C(C)=C3/C=C\[C@H](C)CCc4ccc(cc4-c4ccc5nc([C@@H]6C[C@@H](C)CN6C(=O)[C@H](CCSC)NC(=O)OC)[nH]c5c4)CC3)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZIABXRLENOPFRN-FOMIUFIUSA-N. The full InChI is InChI=1S/C55H70N8O6S2/c1-32-9-13-37(35(4)39-17-19-42-46(28-39)58-50(56-42)48-25-33(2)30-62(48)52(64)44(21-23-70-7)60-54(66)68-5)15-11-36-12-16-38(14-10-32)41(27-36)40-18-20-43-47(29-40)59-51(57-43)49-26-34(3)31-63(49)53(65)45(22-24-71-8)61-55(67)69-6/h9,12-13,16-20,27-29,32-34,44-45,48-49H,10-11,14-15,21-26,30-31H2,1-8H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/b13-9-,37-35-/t32-,33+,34+,44-,45-,48-,49-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1003.35 g/mol, XLogP of 10.43, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-2-[6-[(4E,5Z,7R)-4-[1-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89255126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).