N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

C48H58N12O6S2 — CID 165036539

About N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 165036539) has the molecular formula C48H58N12O6S2 and a molecular weight of 963.20 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 165036539
• Molecular Formula: C48H58N12O6S2
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.40
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)C4CCC4)CC3)c2n1C/C=C/Cn1c(CC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(SC)c21
• InChI: InChI=1S/C48H58N12O6S2/c1-6-33-43(68-29(4)51-33)46(64)54-48-53-34-23-31(44(49)62)25-38(66-21-11-14-56-17-19-57(20-18-56)47(65)30-12-10-13-30)41(34)59(48)16-9-8-15-58-40(27-37(61)36-22-28(3)55-60(36)7-2)52-35-24-32(45(50)63)26-39(67-5)42(35)58/h8-9,22-26,30H,6-7,10-21,27H2,1-5H3,(H2,49,62)(H2,50,63)(H,53,54,64)/b9-8+
• InChIKey: NLNKTIFJJLAEEF-CMDGGOBGSA-N
• XLogP: 5.81
• TPSA: 231.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.20
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide (CID 165036539) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is CCc1nc(C)sc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN3CCN(C(=O)C4CCC4)CC3)c2n1C/C=C/Cn1c(CC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(SC)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is NLNKTIFJJLAEEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C48H58N12O6S2/c1-6-33-43(68-29(4)51-33)46(64)54-48-53-34-23-31(44(49)62)25-38(66-21-11-14-56-17-19-57(20-18-56)47(65)30-12-10-13-30)41(34)59(48)16-9-8-15-58-40(27-37(61)36-22-28(3)55-60(36)7-2)52-35-24-32(45(50)63)26-39(67-5)42(35)58/h8-9,22-26,30H,6-7,10-21,27H2,1-5H3,(H2,49,62)(H2,50,63)(H,53,54,64)/b9-8+.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 963.20 g/mol, XLogP of 5.81, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-2-[2-(2-ethyl-5-methylpyrazol-3-yl)-2-oxoethyl]-7-methylsulfanylbenzimidazol-1-yl]but-2-enyl]-7-[3-[4-(cyclobutanecarbonyl)piperazin-1-yl]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 165036539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).