1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine

C46H65N15O6 — CID 171561705

About 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine

1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 171561705) has the molecular formula C46H65N15O6 and a molecular weight of 924.12 g/mol. Its IUPAC name is 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine
• PubChem CID: 171561705
• Molecular Formula: C46H65N15O6
• Molecular Weight: 924.12 g/mol
• Exact Mass: 923.52
• IUPAC Name: 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine
• SMILES: CC(C)CCNCCN.CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C/CN)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C39H47N13O6.C7H18N2/c1-6-44-28(16-22(3)41)36(55)47-38-46-27-19-25(35(43)54)21-31(58-15-11-8-12-40)33(27)51(38)14-10-9-13-50-32-26(18-24(34(42)53)20-30(32)57-5)45-39(50)48-37(56)29-17-23(4)49-52(29)7-2;1-7(2)3-5-9-6-4-8/h8-11,16-21H,6-7,12-15,40-41H2,1-5H3,(H2,42,53)(H2,43,54)(H,45,48,56)(H,46,47,55);7,9H,3-6,8H2,1-2H3/b10-9+,11-8+,22-16-,44-28-
• InChIKey: VMWNZGSFGRLDGI-JKKYRQKQSA-N
• XLogP: 3.36
• TPSA: 318.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.12
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine?

The IUPAC name of 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine (CID 171561705) is 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine.

What is the SMILES notation for 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine?

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

What is the InChIKey of 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine?

The InChIKey is VMWNZGSFGRLDGI-JKKYRQKQSA-N. The full InChI is InChI=1S/C39H47N13O6.C7H18N2/c1-6-44-28(16-22(3)41)36(55)47-38-46-27-19-25(35(43)54)21-31(58-15-11-8-12-40)33(27)51(38)14-10-9-13-50-32-26(18-24(34(42)53)20-30(32)57-5)45-39(50)48-37(56)29-17-23(4)49-52(29)7-2;1-7(2)3-5-9-6-4-8/h8-11,16-21H,6-7,12-15,40-41H2,1-5H3,(H2,42,53)(H2,43,54)(H,45,48,56)(H,46,47,55);7,9H,3-6,8H2,1-2H3/b10-9+,11-8+,22-16-,44-28-;.

What are the key properties of 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine?

1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 924.12 g/mol, XLogP of 3.36, 23 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[7-[(E)-4-aminobut-2-enoxy]-2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;N'-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 171561705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).