ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde

C44H56N12O8 — CID 145380510

About ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde

ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde (PubChem CID 145380510) has the molecular formula C44H56N12O8 and a molecular weight of 881.01 g/mol. Its IUPAC name is ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde.

Molecular Properties

• Compound Name: ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde
• PubChem CID: 145380510
• Molecular Formula: C44H56N12O8
• Molecular Weight: 881.01 g/mol
• Exact Mass: 880.43
• IUPAC Name: ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde
• SMILES: CCOC(=O)CCc1cc(C(N)=O)cc2nc(NC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OCCCOC)c43)c12.CCn1nc(C)cc1C=O
• InChI: InChI=1S/C37H46N10O7.C7H10N2O/c1-6-47-28(17-22(3)44-47)35(51)43-37-42-27-20-25(34(39)50)21-29(54-16-10-15-52-5)32(27)46(37)14-9-8-13-45-31-23(11-12-30(48)53-7-2)18-24(33(38)49)19-26(31)41-36(45)40-4;1-3-9-7(5-10)4-6(2)8-9/h8-9,17-21H,6-7,10-16H2,1-5H3,(H2,38,49)(H2,39,50)(H,40,41)(H,42,43,51);4-5H,3H2,1-2H3/b9-8+
• InChIKey: OSRVNGWHRPXCBT-HRNDJLQDSA-N
• XLogP: 4.59
• TPSA: 260.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.01
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The IUPAC name of ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde (CID 145380510) is ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde.

What is the SMILES notation for ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The canonical SMILES for ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde is CCOC(=O)CCc1cc(C(N)=O)cc2nc(NC)n(C/C=C/Cn3c(NC(=O)c4cc(C)nn4CC)nc4cc(C(N)=O)cc(OCCCOC)c43)c12.CCn1nc(C)cc1C=O.

What is the InChIKey of ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?

The InChIKey is OSRVNGWHRPXCBT-HRNDJLQDSA-N. The full InChI is InChI=1S/C37H46N10O7.C7H10N2O/c1-6-47-28(17-22(3)44-47)35(51)43-37-42-27-20-25(34(39)50)21-29(54-16-10-15-52-5)32(27)46(37)14-9-8-13-45-31-23(11-12-30(48)53-7-2)18-24(33(38)49)19-26(31)41-36(45)40-4;1-3-9-7(5-10)4-6(2)8-9/h8-9,17-21H,6-7,10-16H2,1-5H3,(H2,38,49)(H2,39,50)(H,40,41)(H,42,43,51);4-5H,3H2,1-2H3/b9-8+;.

What are the key properties of ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde?

ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde has a molecular weight of 881.01 g/mol, XLogP of 4.59, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)benzimidazol-4-yl]propanoate;2-ethyl-5-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 145380510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).