methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C55H64N8O6S2 — CID 146720079

About methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 146720079) has the molecular formula C55H64N8O6S2 and a molecular weight of 997.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-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-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146720079
• Molecular Formula: C55H64N8O6S2
• Molecular Weight: 997.30 g/mol
• Exact Mass: 996.44
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-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(-c3cc4ccc3C[C@@H](C)c3ccc(c(-c5ccc6nc([C@@H]7C[C@H]8CC8N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1
• InChI: InChI=1S/C55H64N8O6S2/c1-30-21-48(62(29-30)52(64)43(17-19-70-5)60-54(66)68-3)50-56-41-15-13-36(25-45(41)58-50)39-23-32-7-9-33-11-12-34(31(2)22-35(39)10-8-32)24-40(33)37-14-16-42-46(26-37)59-51(57-42)49-28-38-27-47(38)63(49)53(65)44(18-20-71-6)61-55(67)69-4/h8,10-16,23-26,30-31,38,43-44,47-49H,7,9,17-22,27-29H2,1-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t30-,31-,38-,43+,44+,47?,48+,49+/m1/s1
• InChIKey: RESSPQCEYVGMJW-IKONWMLESA-N
• XLogP: 9.74
• 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	997.30
LogP ≤ 5	9.74
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-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-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-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 146720079) is methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-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-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-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-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-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(-c3cc4ccc3C[C@@H](C)c3ccc(c(-c5ccc6nc([C@@H]7C[C@H]8CC8N7C(=O)[C@H](CCSC)NC(=O)OC)[nH]c6c5)c3)CC4)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RESSPQCEYVGMJW-IKONWMLESA-N. The full InChI is InChI=1S/C55H64N8O6S2/c1-30-21-48(62(29-30)52(64)43(17-19-70-5)60-54(66)68-3)50-56-41-15-13-36(25-45(41)58-50)39-23-32-7-9-33-11-12-34(31(2)22-35(39)10-8-32)24-40(33)37-14-16-42-46(26-37)59-51(57-42)49-28-38-27-47(38)63(49)53(65)44(18-20-71-6)61-55(67)69-4/h8,10-16,23-26,30-31,38,43-44,47-49H,7,9,17-22,27-29H2,1-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t30-,31-,38-,43+,44+,47?,48+,49+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4R)-2-[6-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 997.30 g/mol, XLogP of 9.74, 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-[(2R)-11-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]-2-methyl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146720079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).