N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C37H36N6O5S — CID 99656049

About N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 99656049) has the molecular formula C37H36N6O5S and a molecular weight of 676.80 g/mol. Its IUPAC name is N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• PubChem CID: 99656049
• Molecular Formula: C37H36N6O5S
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.25
• IUPAC Name: N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccccc3OC)[C@@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C37H36N6O5S/c1-25-13-15-27(16-14-25)32-21-30(26-17-19-28(46-2)20-18-26)41-43(32)36(45)24-49-37-40-39-34(42(37)31-11-7-8-12-33(31)47-3)22-38-35(44)23-48-29-9-5-4-6-10-29/h4-20,32H,21-24H2,1-3H3,(H,38,44)/t32-/m1/s1
• InChIKey: MBKUPZOMTROLFX-JGCGQSQUSA-N
• XLogP: 5.76
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The IUPAC name of N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 99656049) is N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The canonical SMILES for N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccccc3OC)[C@@H](c3ccc(C)cc3)C2)cc1.

What is the InChIKey of N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The InChIKey is MBKUPZOMTROLFX-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H36N6O5S/c1-25-13-15-27(16-14-25)32-21-30(26-17-19-28(46-2)20-18-26)41-43(32)36(45)24-49-37-40-39-34(42(37)31-11-7-8-12-33(31)47-3)22-38-35(44)23-48-29-9-5-4-6-10-29/h4-20,32H,21-24H2,1-3H3,(H,38,44)/t32-/m1/s1.

What are the key properties of N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 676.80 g/mol, XLogP of 5.76, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2-methoxyphenyl)-5-[2-[(3R)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 99656049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).