1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C44H56N14O6 — CID 178003866

About 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 178003866) has the molecular formula C44H56N14O6 and a molecular weight of 877.02 g/mol. Its IUPAC name is 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 178003866
• Molecular Formula: C44H56N14O6
• Molecular Weight: 877.02 g/mol
• Exact Mass: 876.45
• IUPAC Name: 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/CN3CCC(N)CC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C44H56N14O6/c1-6-49-33(20-26(3)45)41(61)52-43-51-32-23-29(40(48)60)25-36(64-19-11-10-14-55-17-12-30(46)13-18-55)38(32)57(43)16-9-8-15-56-37-31(22-28(39(47)59)24-35(37)63-5)50-44(56)53-42(62)34-21-27(4)54-58(34)7-2/h8-11,20-25,30H,6-7,12-19,45-46H2,1-5H3,(H2,47,59)(H2,48,60)(H,50,53,62)(H,51,52,61)/b9-8+,11-10+,26-20-,49-33-
• InChIKey: HOJPBLBWMJECNX-DYOXVAQYSA-N
• XLogP: 3.25
• TPSA: 283.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.02
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 178003866) is 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-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-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/CN3CCC(N)CC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is HOJPBLBWMJECNX-DYOXVAQYSA-N. The full InChI is InChI=1S/C44H56N14O6/c1-6-49-33(20-26(3)45)41(61)52-43-51-32-23-29(40(48)60)25-36(64-19-11-10-14-55-17-12-30(46)13-18-55)38(32)57(43)16-9-8-15-56-37-31(22-28(39(47)59)24-35(37)63-5)50-44(56)53-42(62)34-21-27(4)54-58(34)7-2/h8-11,20-25,30H,6-7,12-19,45-46H2,1-5H3,(H2,47,59)(H2,48,60)(H,50,53,62)(H,51,52,61)/b9-8+,11-10+,26-20-,49-33-.

What are the key properties of 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 877.02 g/mol, XLogP of 3.25, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-7-[(E)-4-(4-aminopiperidin-1-yl)but-2-enoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 178003866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).