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

C38H38N6O5S — CID 99661032

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

N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 99661032) has the molecular formula C38H38N6O5S and a molecular weight of 690.83 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• PubChem CID: 99661032
• Molecular Formula: C38H38N6O5S
• Molecular Weight: 690.83 g/mol
• Exact Mass: 690.26
• IUPAC Name: N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3CCc3ccccc3)[C@@H](c3ccc(OC)cc3)C2)cc1
• InChI: InChI=1S/C38H38N6O5S/c1-47-30-17-13-28(14-18-30)33-23-34(29-15-19-31(48-2)20-16-29)44(42-33)37(46)26-50-38-41-40-35(43(38)22-21-27-9-5-3-6-10-27)24-39-36(45)25-49-32-11-7-4-8-12-32/h3-20,34H,21-26H2,1-2H3,(H,39,45)/t34-/m1/s1
• InChIKey: SEEPSTQHLGLIEN-UUWRZZSWSA-N
• XLogP: 5.70
• TPSA: 120.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.83
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 99661032) is N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

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

The canonical SMILES for N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3CCc3ccccc3)[C@@H](c3ccc(OC)cc3)C2)cc1.

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

The InChIKey is SEEPSTQHLGLIEN-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H38N6O5S/c1-47-30-17-13-28(14-18-30)33-23-34(29-15-19-31(48-2)20-16-29)44(42-33)37(46)26-50-38-41-40-35(43(38)22-21-27-9-5-3-6-10-27)24-39-36(45)25-49-32-11-7-4-8-12-32/h3-20,34H,21-26H2,1-2H3,(H,39,45)/t34-/m1/s1.

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

N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 690.83 g/mol, XLogP of 5.70, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 99661032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).