benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C47H58ClN7O6 — CID 118290686

About benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 118290686) has the molecular formula C47H58ClN7O6 and a molecular weight of 852.48 g/mol. Its IUPAC name is benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
• PubChem CID: 118290686
• Molecular Formula: C47H58ClN7O6
• Molecular Weight: 852.48 g/mol
• Exact Mass: 851.41
• IUPAC Name: benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
• SMILES: C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCCN(C(=O)/C(C#N)=C/C(C)(C)N(C)C(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C47H58ClN7O6/c1-31(45(2,3)4)54(44(59)60-30-32-15-12-11-13-16-32)28-33-18-23-39-38(25-33)50-42(51-40(56)34-19-21-36(48)22-20-34)55(39)37-17-14-24-53(29-37)41(57)35(27-49)26-47(8,9)52(10)43(58)61-46(5,6)7/h11-13,15-16,18-23,25-26,31,37H,14,17,24,28-30H2,1-10H3,(H,50,51,56)/b35-26+/t31-,37?/m0/s1
• InChIKey: RRXVKOWTILLZCO-FTQCOENNSA-N
• XLogP: 9.77
• TPSA: 150.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.48
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The IUPAC name of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 118290686) is benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2C1CCCN(C(=O)/C(C#N)=C/C(C)(C)N(C)C(=O)OC(C)(C)C)C1)C(=O)OCc1ccccc1)C(C)(C)C.

What is the InChIKey of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

The InChIKey is RRXVKOWTILLZCO-FTQCOENNSA-N. The full InChI is InChI=1S/C47H58ClN7O6/c1-31(45(2,3)4)54(44(59)60-30-32-15-12-11-13-16-32)28-33-18-23-39-38(25-33)50-42(51-40(56)34-19-21-36(48)22-20-34)55(39)37-17-14-24-53(29-37)41(57)35(27-49)26-47(8,9)52(10)43(58)61-46(5,6)7/h11-13,15-16,18-23,25-26,31,37H,14,17,24,28-30H2,1-10H3,(H,50,51,56)/b35-26+/t31-,37?/m0/s1.

What are the key properties of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?

benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 852.48 g/mol, XLogP of 9.77, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 118290686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).