3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid

C27H35N3O4S — CID 58541413

IUPAC3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(CC(=O)Cc2nc(CN3CCN(CCC(=O)O)CC3)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C27H35N3O4S/c1-19-6-7-21(24(14-19)27(34)20-4-2-3-5-20)15-23(31)16-25-28-22(18-35-25)17-30-12-10-29(11-13-30)9-8-26(32)33/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H,32,33)
InChIKeyMHPDBWGGKPAFLT-UHFFFAOYSA-N
MW497.66 g/mol
LogP3.77
Rot. Bonds11

About 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 58541413) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID58541413
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid
SMILESCc1ccc(CC(=O)Cc2nc(CN3CCN(CCC(=O)O)CC3)cs2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C27H35N3O4S/c1-19-6-7-21(24(14-19)27(34)20-4-2-3-5-20)15-23(31)16-25-28-22(18-35-25)17-30-12-10-29(11-13-30)9-8-26(32)33/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H,32,33)
InChIKeyMHPDBWGGKPAFLT-UHFFFAOYSA-N
XLogP3.77
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid (CID 58541413) is 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid is Cc1ccc(CC(=O)Cc2nc(CN3CCN(CCC(=O)O)CC3)cs2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is MHPDBWGGKPAFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-19-6-7-21(24(14-19)27(34)20-4-2-3-5-20)15-23(31)16-25-28-22(18-35-25)17-30-12-10-29(11-13-30)9-8-26(32)33/h6-7,14,18,20H,2-5,8-13,15-17H2,1H3,(H,32,33).
What are the key properties of 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 497.66 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[3-[2-(cyclopentanecarbonyl)-4-methylphenyl]-2-oxopropyl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 58541413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).