3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide

C38H39ClN4O8S — CID 135640289

IUPAC3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCc1nc(C(Cc2ccccc2)NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)n[nH]1
InChIInChI=1S/C38H39ClN4O8S/c1-20-15-26(44)31(35(46)38(20)36(47)32-27(49-3)18-28(50-4)33(39)34(32)51-38)24(22-11-13-23(52-5)14-12-22)17-30(45)40-25(16-21-9-7-6-8-10-21)37-41-29(19-48-2)42-43-37/h6-14,18,20,24-25,46H,15-17,19H2,1-5H3,(H,40,45)(H,41,42,43)/t20-,24?,25?,38+/m1/s1
InChIKeyQSVTZVZBOIDRLS-DPPHUKQZSA-N
MW747.27 g/mol
LogP6.35
Rot. Bonds13

About 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640289) has the molecular formula C38H39ClN4O8S and a molecular weight of 747.27 g/mol. Its IUPAC name is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide
PubChem CID135640289
Molecular FormulaC38H39ClN4O8S
Molecular Weight747.27 g/mol
Exact Mass746.22
IUPAC Name3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOCc1nc(C(Cc2ccccc2)NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)n[nH]1
InChIInChI=1S/C38H39ClN4O8S/c1-20-15-26(44)31(35(46)38(20)36(47)32-27(49-3)18-28(50-4)33(39)34(32)51-38)24(22-11-13-23(52-5)14-12-22)17-30(45)40-25(16-21-9-7-6-8-10-21)37-41-29(19-48-2)42-43-37/h6-14,18,20,24-25,46H,15-17,19H2,1-5H3,(H,40,45)(H,41,42,43)/t20-,24?,25?,38+/m1/s1
InChIKeyQSVTZVZBOIDRLS-DPPHUKQZSA-N
XLogP6.35
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.27
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide (CID 135640289) is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide is COCc1nc(C(Cc2ccccc2)NC(=O)CC(C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)c2ccc(SC)cc2)n[nH]1.
What is the InChIKey of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is QSVTZVZBOIDRLS-DPPHUKQZSA-N. The full InChI is InChI=1S/C38H39ClN4O8S/c1-20-15-26(44)31(35(46)38(20)36(47)32-27(49-3)18-28(50-4)33(39)34(32)51-38)24(22-11-13-23(52-5)14-12-22)17-30(45)40-25(16-21-9-7-6-8-10-21)37-41-29(19-48-2)42-43-37/h6-14,18,20,24-25,46H,15-17,19H2,1-5H3,(H,40,45)(H,41,42,43)/t20-,24?,25?,38+/m1/s1.
What are the key properties of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide?
3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 747.27 g/mol, XLogP of 6.35, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethyl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).