5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

C24H29NO5S — CID 17377755

IUPAC5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H29NO5S/c1-15-21(18-13-11-17(12-14-18)16-7-4-3-5-8-16)22(24(29)30-2)23(31-15)25-19(26)9-6-10-20(27)28/h11-14,16H,3-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHOOIIYMATITEKB-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.75
Rot. Bonds8

About 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 17377755) has the molecular formula C24H29NO5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID17377755
Molecular FormulaC24H29NO5S
Molecular Weight443.57 g/mol
Exact Mass443.18
IUPAC Name5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H29NO5S/c1-15-21(18-13-11-17(12-14-18)16-7-4-3-5-8-16)22(24(29)30-2)23(31-15)25-19(26)9-6-10-20(27)28/h11-14,16H,3-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyHOOIIYMATITEKB-UHFFFAOYSA-N
XLogP5.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3512503
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40592369
4-[[4-(4-tert-butylphenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]amino]-4-oxobutanoic acid
CID 1020887
ethyl 2-(4-aminobutanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 82034028
methyl 2-(cyclopropanecarbonylamino)-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 4073091
methyl 4-(4-fluorophenyl)-5-methyl-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 19226325
methyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 19228172
methyl 4-(4-bromophenyl)-2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylthiophene-3-carboxylate
CID 19228173
5-[[(6S)-3-ethoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 40573906
methyl 4-(4-bromophenyl)-5-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]thiophene-3-carboxylate
CID 19229219

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (CID 17377755) is 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HOOIIYMATITEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5S/c1-15-21(18-13-11-17(12-14-18)16-7-4-3-5-8-16)22(24(29)30-2)23(31-15)25-19(26)9-6-10-20(27)28/h11-14,16H,3-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 443.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 17377755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).