N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

C44H58N14O7 — CID 178131432

About N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide

N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 178131432) has the molecular formula C44H58N14O7 and a molecular weight of 895.04 g/mol. Its IUPAC name is N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• PubChem CID: 178131432
• Molecular Formula: C44H58N14O7
• Molecular Weight: 895.04 g/mol
• Exact Mass: 894.46
• IUPAC Name: N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• SMILES: CC/N=C(\C=C(\C)N)C1OC1Nc1nc2cc(C(=O)NN)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)CN)cc(OC)c21
• InChI: InChI=1S/C44H58N14O7/c1-6-48-32(19-26(3)46)39-42(65-39)52-44-50-31-22-29(40(60)53-47)24-36(64-16-10-11-55-14-17-63-18-15-55)38(31)57(44)13-9-8-12-56-37-30(21-28(34(59)25-45)23-35(37)62-5)49-43(56)51-41(61)33-20-27(4)54-58(33)7-2/h8-9,19-24,39,42H,6-7,10-18,25,45-47H2,1-5H3,(H,50,52)(H,53,60)(H,49,51,61)/b9-8+,26-19-,48-32+
• InChIKey: FOFNMMVRRIMXBW-OWUZZCOSSA-N
• XLogP: 2.73
• TPSA: 274.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.04
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The IUPAC name of N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 178131432) is N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The canonical SMILES for N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is CC/N=C(\C=C(\C)N)C1OC1Nc1nc2cc(C(=O)NN)cc(OCCCN3CCOCC3)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(=O)CN)cc(OC)c21.

What is the InChIKey of N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

The InChIKey is FOFNMMVRRIMXBW-OWUZZCOSSA-N. The full InChI is InChI=1S/C44H58N14O7/c1-6-48-32(19-26(3)46)39-42(65-39)52-44-50-31-22-29(40(60)53-47)24-36(64-16-10-11-55-14-17-63-18-15-55)38(31)57(44)13-9-8-12-56-37-30(21-28(34(59)25-45)23-35(37)62-5)49-43(56)51-41(61)33-20-27(4)54-58(33)7-2/h8-9,19-24,39,42H,6-7,10-18,25,45-47H2,1-5H3,(H,50,52)(H,53,60)(H,49,51,61)/b9-8+,26-19-,48-32+.

What are the key properties of N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide?

N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 895.04 g/mol, XLogP of 2.73, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-aminoacetyl)-1-[(E)-4-[2-[[3-[C-[(Z)-2-aminoprop-1-enyl]-N-ethylcarbonimidoyl]oxiran-2-yl]amino]-5-(hydrazinecarbonyl)-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 178131432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).