3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide

C31H32ClN3O7S — CID 135640236

IUPAC3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCn2ccnc2)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C31H32ClN3O7S/c1-17-13-21(36)25(29(38)31(17)30(39)26-22(40-2)15-23(41-3)27(32)28(26)42-31)20(18-5-7-19(43-4)8-6-18)14-24(37)34-10-12-35-11-9-33-16-35/h5-9,11,15-17,20,38H,10,12-14H2,1-4H3,(H,34,37)/t17-,20?,31+/m1/s1
InChIKeyHPOSHMIJULEYEN-XBRRXPFASA-N
MW626.13 g/mol
LogP5.00
Rot. Bonds10

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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640236) has the molecular formula C31H32ClN3O7S and a molecular weight of 626.13 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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide
PubChem CID135640236
Molecular FormulaC31H32ClN3O7S
Molecular Weight626.13 g/mol
Exact Mass625.16
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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCn2ccnc2)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C31H32ClN3O7S/c1-17-13-21(36)25(29(38)31(17)30(39)26-22(40-2)15-23(41-3)27(32)28(26)42-31)20(18-5-7-19(43-4)8-6-18)14-24(37)34-10-12-35-11-9-33-16-35/h5-9,11,15-17,20,38H,10,12-14H2,1-4H3,(H,34,37)/t17-,20?,31+/m1/s1
InChIKeyHPOSHMIJULEYEN-XBRRXPFASA-N
XLogP5.00
TPSA128.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.13
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide (CID 135640236) 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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCn2ccnc2)c2ccc(SC)cc2)C(=O)C[C@H]1C.
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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is HPOSHMIJULEYEN-XBRRXPFASA-N. The full InChI is InChI=1S/C31H32ClN3O7S/c1-17-13-21(36)25(29(38)31(17)30(39)26-22(40-2)15-23(41-3)27(32)28(26)42-31)20(18-5-7-19(43-4)8-6-18)14-24(37)34-10-12-35-11-9-33-16-35/h5-9,11,15-17,20,38H,10,12-14H2,1-4H3,(H,34,37)/t17-,20?,31+/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-(2-imidazol-1-ylethyl)-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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 626.13 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2-imidazol-1-ylethyl)-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).