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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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).