N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C35H37N11O6 — CID 154942691

About N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 154942691) has the molecular formula C35H37N11O6 and a molecular weight of 707.75 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 154942691
• Molecular Formula: C35H37N11O6
• Molecular Weight: 707.75 g/mol
• Exact Mass: 707.29
• IUPAC Name: N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC=CCn1c(NC(=O)c2cc(C)nn2CCCO)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C35H37N11O6/c1-4-23-29(52-20(3)38-23)33(51)42-35-40-25-18-22(31(37)49)9-11-27(25)45(35)13-6-5-12-44-26-10-8-21(30(36)48)17-24(26)39-34(44)41-32(50)28-16-19(2)43-46(28)14-7-15-47/h5-6,8-11,16-18,47H,4,7,12-15H2,1-3H3,(H2,36,48)(H2,37,49)(H,39,41,50)(H,40,42,51)
• InChIKey: ASGXAFOVEOMOTF-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 244.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.75
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 154942691) is N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC=CCn1c(NC(=O)c2cc(C)nn2CCCO)nc2cc(C(N)=O)ccc21.

What is the InChIKey of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is ASGXAFOVEOMOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N11O6/c1-4-23-29(52-20(3)38-23)33(51)42-35-40-25-18-22(31(37)49)9-11-27(25)45(35)13-6-5-12-44-26-10-8-21(30(36)48)17-24(26)39-34(44)41-32(50)28-16-19(2)43-46(28)14-7-15-47/h5-6,8-11,16-18,47H,4,7,12-15H2,1-3H3,(H2,36,48)(H2,37,49)(H,39,41,50)(H,40,42,51).

What are the key properties of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 707.75 g/mol, XLogP of 3.09, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[[2-(3-hydroxypropyl)-5-methylpyrazole-3-carbonyl]amino]benzimidazol-1-yl]but-2-enyl]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 154942691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).