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

C36H36N6O6S — CID 92853902

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

N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 92853902) has the molecular formula C36H36N6O6S and a molecular weight of 680.79 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 92853902
• Molecular Formula: C36H36N6O6S
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.24
• IUPAC Name: N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3CCc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1
• InChI: InChI=1S/C36H36N6O6S/c1-45-26-16-14-25(15-17-26)28-21-29(27-11-7-12-30(46-2)34(27)47-3)42(40-28)33(43)23-49-36-39-38-32(22-37-35(44)31-13-8-20-48-31)41(36)19-18-24-9-5-4-6-10-24/h4-17,20,29H,18-19,21-23H2,1-3H3,(H,37,44)/t29-/m1/s1
• InChIKey: IAXDVEJUXOLVPC-GDLZYMKVSA-N
• XLogP: 5.54
• TPSA: 133.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 92853902) is N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

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

The canonical SMILES for N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)c4ccco4)n3CCc3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1.

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

The InChIKey is IAXDVEJUXOLVPC-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H36N6O6S/c1-45-26-16-14-25(15-17-26)28-21-29(27-11-7-12-30(46-2)34(27)47-3)42(40-28)33(43)23-49-36-39-38-32(22-37-35(44)31-13-8-20-48-31)41(36)19-18-24-9-5-4-6-10-24/h4-17,20,29H,18-19,21-23H2,1-3H3,(H,37,44)/t29-/m1/s1.

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

N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 680.79 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 92853902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).