(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine

C44H68N12O7 — CID 178003093

About (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine

(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine (PubChem CID 178003093) has the molecular formula C44H68N12O7 and a molecular weight of 877.10 g/mol. Its IUPAC name is (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine.

Molecular Properties

• Compound Name: (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine
• PubChem CID: 178003093
• Molecular Formula: C44H68N12O7
• Molecular Weight: 877.10 g/mol
• Exact Mass: 876.53
• IUPAC Name: (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine
• SMILES: CC.CC/N=C(C=O)/C=C(/C)N.CN.CN.CNc1nc2cc(C=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C=O)cc1OC/C=C/Cn1cc(NC(=O)OC(C)(C)C)cn1
• InChI: InChI=1S/C33H40N8O6.C7H12N2O.C2H6.2CH5N/c1-33(2,3)47-32(44)38-24-18-37-40(19-24)11-8-9-13-46-27-16-22(20-42)14-25(34)29(27)36-10-6-7-12-41-30-26(39-31(41)35-4)15-23(21-43)17-28(30)45-5;1-3-9-7(5-10)4-6(2)8;3*1-2/h6-9,14-21,36H,10-13,34H2,1-5H3,(H,35,39)(H,38,44);4-5H,3,8H2,1-2H3;1-2H3;2*2H2,1H3/b7-6+,9-8+;6-4-,9-7-
• InChIKey: VVBQNSJJZSMEJS-YBPHSJISSA-N
• XLogP: 5.83
• TPSA: 284.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	877.10
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine?

The IUPAC name of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine (CID 178003093) is (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine.

What is the SMILES notation for (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine?

The canonical SMILES for (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine is CC.CC/N=C(C=O)/C=C(/C)N.CN.CN.CNc1nc2cc(C=O)cc(OC)c2n1C/C=C/CNc1c(N)cc(C=O)cc1OC/C=C/Cn1cc(NC(=O)OC(C)(C)C)cn1.

What is the InChIKey of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine?

The InChIKey is VVBQNSJJZSMEJS-YBPHSJISSA-N. The full InChI is InChI=1S/C33H40N8O6.C7H12N2O.C2H6.2CH5N/c1-33(2,3)47-32(44)38-24-18-37-40(19-24)11-8-9-13-46-27-16-22(20-42)14-25(34)29(27)36-10-6-7-12-41-30-26(39-31(41)35-4)15-23(21-43)17-28(30)45-5;1-3-9-7(5-10)4-6(2)8;3*1-2/h6-9,14-21,36H,10-13,34H2,1-5H3,(H,35,39)(H,38,44);4-5H,3,8H2,1-2H3;1-2H3;2*2H2,1H3/b7-6+,9-8+;6-4-,9-7-;;;.

What are the key properties of (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine?

(Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine has a molecular weight of 877.10 g/mol, XLogP of 5.83, 18 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-2-ethyliminopent-3-enal;tert-butyl N-[1-[(E)-4-[3-amino-5-formyl-2-[[(E)-4-[5-formyl-7-methoxy-2-(methylamino)benzimidazol-1-yl]but-2-enyl]amino]phenoxy]but-2-enyl]pyrazol-4-yl]carbamate;ethane;methanamine is sourced from PubChem (CID 178003093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).