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

C30H33ClN2O8S — CID 135640009

IUPACN-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCNC(C)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C30H33ClN2O8S/c1-15-12-20(35)24(19(17-6-8-18(42-5)9-7-17)13-23(36)33-11-10-32-16(2)34)28(37)30(15)29(38)25-21(39-3)14-22(40-4)26(31)27(25)41-30/h6-9,14-15,19,37H,10-13H2,1-5H3,(H,32,34)(H,33,36)/t15-,19?,30+/m1/s1
InChIKeyLTLBPPLRBZYMFW-JPVPHDKMSA-N
MW617.12 g/mol
LogP4.24
Rot. Bonds10

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

N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide (PubChem CID 135640009) has the molecular formula C30H33ClN2O8S and a molecular weight of 617.12 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
PubChem CID135640009
Molecular FormulaC30H33ClN2O8S
Molecular Weight617.12 g/mol
Exact Mass616.16
IUPAC NameN-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCNC(C)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C
InChIInChI=1S/C30H33ClN2O8S/c1-15-12-20(35)24(19(17-6-8-18(42-5)9-7-17)13-23(36)33-11-10-32-16(2)34)28(37)30(15)29(38)25-21(39-3)14-22(40-4)26(31)27(25)41-30/h6-9,14-15,19,37H,10-13H2,1-5H3,(H,32,34)(H,33,36)/t15-,19?,30+/m1/s1
InChIKeyLTLBPPLRBZYMFW-JPVPHDKMSA-N
XLogP4.24
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.12
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
The IUPAC name of N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide (CID 135640009) is N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
The canonical SMILES for N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C(C(CC(=O)NCCNC(C)=O)c2ccc(SC)cc2)C(=O)C[C@H]1C.
What is the InChIKey of N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
The InChIKey is LTLBPPLRBZYMFW-JPVPHDKMSA-N. The full InChI is InChI=1S/C30H33ClN2O8S/c1-15-12-20(35)24(19(17-6-8-18(42-5)9-7-17)13-23(36)33-11-10-32-16(2)34)28(37)30(15)29(38)25-21(39-3)14-22(40-4)26(31)27(25)41-30/h6-9,14-15,19,37H,10-13H2,1-5H3,(H,32,34)(H,33,36)/t15-,19?,30+/m1/s1.
What are the key properties of N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide?
N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide has a molecular weight of 617.12 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 135640009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).