1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C47H56N14O9S — CID 168843646

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 168843646) has the molecular formula C47H56N14O9S and a molecular weight of 993.12 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 168843646
• Molecular Formula: C47H56N14O9S
• Molecular Weight: 993.12 g/mol
• Exact Mass: 992.41
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC3CCN(S(=O)(=O)N4CCOCC4)CC3)c21
• InChI: InChI=1S/C47H56N14O9S/c1-6-60-36(23-29(3)54-60)44(64)52-46-50-34-25-32(42(48)62)27-38(68-5)40(34)58(46)14-8-9-15-59-41-35(51-47(59)53-45(65)37-24-30(4)55-61(37)7-2)26-33(43(49)63)28-39(41)70-20-10-11-31-12-16-56(17-13-31)71(66,67)57-18-21-69-22-19-57/h8-9,23-28,31H,6-7,12-22H2,1-5H3,(H2,48,62)(H2,49,63)(H,50,52,64)(H,51,53,65)/b9-8+
• InChIKey: GROCXVKOALZCPP-CMDGGOBGSA-N
• XLogP: 3.07
• TPSA: 283.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.12
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 168843646) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC#CC3CCN(S(=O)(=O)N4CCOCC4)CC3)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is GROCXVKOALZCPP-CMDGGOBGSA-N. The full InChI is InChI=1S/C47H56N14O9S/c1-6-60-36(23-29(3)54-60)44(64)52-46-50-34-25-32(42(48)62)27-38(68-5)40(34)58(46)14-8-9-15-59-41-35(51-47(59)53-45(65)37-24-30(4)55-61(37)7-2)26-33(43(49)63)28-39(41)70-20-10-11-31-12-16-56(17-13-31)71(66,67)57-18-21-69-22-19-57/h8-9,23-28,31H,6-7,12-22H2,1-5H3,(H2,48,62)(H2,49,63)(H,50,52,64)(H,51,53,65)/b9-8+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 993.12 g/mol, XLogP of 3.07, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-(1-morpholin-4-ylsulfonylpiperidin-4-yl)prop-2-ynoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 168843646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).