2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane

C47H66N14O7 — CID 178003630

About 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane (PubChem CID 178003630) has the molecular formula C47H66N14O7 and a molecular weight of 939.14 g/mol. Its IUPAC name is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane
• PubChem CID: 178003630
• Molecular Formula: C47H66N14O7
• Molecular Weight: 939.14 g/mol
• Exact Mass: 938.52
• IUPAC Name: 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane
• SMILES: CC.CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C\CN(C=O)CCN(C)CC)c2n1C/C=C/Cn1c(NC(=O)C(/C=C(/C)N)=N/CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C45H60N14O7.C2H6/c1-8-50-34(21-28(4)46)42(63)54-44-52-32-23-30(40(48)61)25-36(65-7)38(32)58(44)16-11-12-17-59-39-33(53-45(59)55-43(64)35(51-9-2)22-29(5)47)24-31(41(49)62)26-37(39)66-20-14-13-15-57(27-60)19-18-56(6)10-3;1-2/h11-14,21-27H,8-10,15-20,46-47H2,1-7H3,(H2,48,61)(H2,49,62)(H,52,54,63)(H,53,55,64);1-2H3/b12-11+,14-13-,28-21-,29-22-,50-34+,51-35-
• InChIKey: MZDPZPWQCSKHNO-KLKCCYMTSA-N
• XLogP: 3.74
• TPSA: 298.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.14
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

The IUPAC name of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane (CID 178003630) is 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane.

What is the SMILES notation for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

The canonical SMILES for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane is CC.CC/N=C(/C=C(/C)N)C(=O)Nc1nc2cc(C(N)=O)cc(OC/C=C\CN(C=O)CCN(C)CC)c2n1C/C=C/Cn1c(NC(=O)C(/C=C(/C)N)=N/CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

The InChIKey is MZDPZPWQCSKHNO-KLKCCYMTSA-N. The full InChI is InChI=1S/C45H60N14O7.C2H6/c1-8-50-34(21-28(4)46)42(63)54-44-52-32-23-30(40(48)61)25-36(65-7)38(32)58(44)16-11-12-17-59-39-33(53-45(59)55-43(64)35(51-9-2)22-29(5)47)24-31(41(49)62)26-37(39)66-20-14-13-15-57(27-60)19-18-56(6)10-3;1-2/h11-14,21-27H,8-10,15-20,46-47H2,1-7H3,(H2,48,61)(H2,49,62)(H,52,54,63)(H,53,55,64);1-2H3/b12-11+,14-13-,28-21-,29-22-,50-34+,51-35-;.

What are the key properties of 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane?

2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane has a molecular weight of 939.14 g/mol, XLogP of 3.74, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-1-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminopent-3-enoyl]amino]-5-carbamoyl-7-[(Z)-4-[2-[ethyl(methyl)amino]ethyl-formylamino]but-2-enoxy]benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 178003630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).