1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

C44H54N12O7 — CID 167618007

About 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 167618007) has the molecular formula C44H54N12O7 and a molecular weight of 862.99 g/mol. Its IUPAC name is 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 167618007
• Molecular Formula: C44H54N12O7
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.42
• IUPAC Name: 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(C)=O)cc(OCCCC(=O)[C@@H](N)C(C)C)c21
• InChI: InChI=1S/C44H54N12O7/c1-9-55-32(18-25(5)51-55)41(60)49-43-48-31-21-29(40(46)59)23-35(62-8)38(31)53(43)15-11-12-16-54-39-30(47-44(54)50-42(61)33-19-26(6)52-56(33)10-2)20-28(27(7)57)22-36(39)63-17-13-14-34(58)37(45)24(3)4/h11-12,18-24,37H,9-10,13-17,45H2,1-8H3,(H2,46,59)(H,47,50,61)(H,48,49,60)/b12-11+/t37-/m0/s1
• InChIKey: UJGISBYKDCQMAJ-XEVIAWPJSA-N
• XLogP: 5.22
• TPSA: 251.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide (CID 167618007) is 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(C)=O)cc(OCCCC(=O)[C@@H](N)C(C)C)c21.

What is the InChIKey of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is UJGISBYKDCQMAJ-XEVIAWPJSA-N. The full InChI is InChI=1S/C44H54N12O7/c1-9-55-32(18-25(5)51-55)41(60)49-43-48-31-21-29(40(46)59)23-35(62-8)38(31)53(43)15-11-12-16-54-39-30(47-44(54)50-42(61)33-19-26(6)52-56(33)10-2)20-28(27(7)57)22-36(39)63-17-13-14-34(58)37(45)24(3)4/h11-12,18-24,37H,9-10,13-17,45H2,1-8H3,(H2,46,59)(H,47,50,61)(H,48,49,60)/b12-11+/t37-/m0/s1.

What are the key properties of 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 862.99 g/mol, XLogP of 5.22, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-acetyl-7-[(5S)-5-amino-6-methyl-4-oxoheptoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 167618007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).