3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid

C26H32N6O5S — CID 167180428

IUPAC3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N(C)c3ccc(CCC(=O)O)cc3)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C26H32N6O5S/c1-3-37-25(35)20-16-28-23(24-27-10-15-38-24)29-21(20)17-31-11-13-32(14-12-31)26(36)30(2)19-7-4-18(5-8-19)6-9-22(33)34/h4-5,7-8,10,15H,3,6,9,11-14,16-17H2,1-2H3,(H,28,29)(H,33,34)
InChIKeyMMKUQBICJCALPE-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.20
Rot. Bonds9

About 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid

3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid (PubChem CID 167180428) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid
PubChem CID167180428
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC Name3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N(C)c3ccc(CCC(=O)O)cc3)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C26H32N6O5S/c1-3-37-25(35)20-16-28-23(24-27-10-15-38-24)29-21(20)17-31-11-13-32(14-12-31)26(36)30(2)19-7-4-18(5-8-19)6-9-22(33)34/h4-5,7-8,10,15H,3,6,9,11-14,16-17H2,1-2H3,(H,28,29)(H,33,34)
InChIKeyMMKUQBICJCALPE-UHFFFAOYSA-N
XLogP2.20
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbothioyl]-ethylamino]-2,2-dimethylpropanoic acid
CID 154953766
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
2-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5-fluoropiperidin-3-yl]methoxy]acetic acid
CID 142350412
1-bromo-3-fluorobenzene;ethyl 6-(morpholin-4-ylmethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155744911
3-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methanethioylpiperazin-2-yl]methyl-methylamino]-2,2-dimethylpropanoic acid
CID 155421107
1,3-dichlorobenzene;3-[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoic acid
CID 144847303
ethyl 6-[[2-(2,2-dimethyl-3-oxopropyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 155375303
2-[[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-methylpiperazin-2-yl]methyl-methanethioylamino]methyl]butanoic acid
CID 154953770
1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350432
1-[[[4-[[3-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,4-dihydropyridin-2-yl]methyl]piperazine-1-carbothioyl]-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 154953761
3-cyclopropyl-4-[[1-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-4-fluoro-4-methylpiperidin-3-yl]methyl-formylamino]benzoic acid
CID 167108425
3-[4-[(8aS)-7-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 138582458

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid (CID 167180428) is 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid is CCOC(=O)C1=C(CN2CCN(C(=O)N(C)c3ccc(CCC(=O)O)cc3)CC2)NC(c2nccs2)=NC1.
What is the InChIKey of 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid?
The InChIKey is MMKUQBICJCALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-3-37-25(35)20-16-28-23(24-27-10-15-38-24)29-21(20)17-31-11-13-32(14-12-31)26(36)30(2)19-7-4-18(5-8-19)6-9-22(33)34/h4-5,7-8,10,15H,3,6,9,11-14,16-17H2,1-2H3,(H,28,29)(H,33,34).
What are the key properties of 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid?
3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid has a molecular weight of 540.65 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]-methylamino]phenyl]propanoic acid is sourced from PubChem (CID 167180428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).