2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid

C32H41FN6O5S — CID 175129177

IUPAC2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N3CCC(C(C)(C)C(=O)O)CC3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1C
InChIInChI=1S/C32H41FN6O5S/c1-5-44-29(40)25-24(35-27(28-34-11-18-45-28)36-26(25)22-7-6-8-23(33)20(22)2)19-37-14-16-39(17-15-37)31(43)38-12-9-21(10-13-38)32(3,4)30(41)42/h6-8,11,18,21,26H,5,9-10,12-17,19H2,1-4H3,(H,35,36)(H,41,42)
InChIKeyRPKORCZRAWWRKI-UHFFFAOYSA-N
MW640.78 g/mol
LogP4.06
Rot. Bonds8

About 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid

2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 175129177) has the molecular formula C32H41FN6O5S and a molecular weight of 640.78 g/mol. Its IUPAC name is 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid
PubChem CID175129177
Molecular FormulaC32H41FN6O5S
Molecular Weight640.78 g/mol
Exact Mass640.28
IUPAC Name2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCCOC(=O)C1=C(CN2CCN(C(=O)N3CCC(C(C)(C)C(=O)O)CC3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1C
InChIInChI=1S/C32H41FN6O5S/c1-5-44-29(40)25-24(35-27(28-34-11-18-45-28)36-26(25)22-7-6-8-23(33)20(22)2)19-37-14-16-39(17-15-37)31(43)38-12-9-21(10-13-38)32(3,4)30(41)42/h6-8,11,18,21,26H,5,9-10,12-17,19H2,1-4H3,(H,35,36)(H,41,42)
InChIKeyRPKORCZRAWWRKI-UHFFFAOYSA-N
XLogP4.06
TPSA127.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.78
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic 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-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-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]-2,2-dimethylpropanoic acid
CID 146555106
4-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]benzoic acid
CID 154953743
cis-(1S,3R)-3-[7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 156904028
cis-(1S,3R)-3-[(8aR)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]cyclopentane-1-carboxylic acid
CID 168765049
CID 159277065
CID 159277065
4-[(3aR,7aR)-5-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]benzoic acid
CID 175260950
(2R)-3-[(3aS,6aR)-4-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-hydroxy-2-methylpropanoic acid
CID 175771738
ethyl (4S)-6-[[(1S,6R)-7-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-1-hydroxy-3,7-diazabicyclo[4.2.0]octan-3-yl]methyl]-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 167107824
6-[(3aS,7aS)-5-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-1-oxo-3,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carboxylic acid
CID 163394395
3-[8a-(cyanomethyl)-7-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-hydroxy-3,5,6,8-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154954153
3-[(3R)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-(methanesulfonamido)-3-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 155421102
3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154954164

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid (CID 175129177) is 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid is CCOC(=O)C1=C(CN2CCN(C(=O)N3CCC(C(C)(C)C(=O)O)CC3)CC2)NC(c2nccs2)=NC1c1cccc(F)c1C.
What is the InChIKey of 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is RPKORCZRAWWRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN6O5S/c1-5-44-29(40)25-24(35-27(28-34-11-18-45-28)36-26(25)22-7-6-8-23(33)20(22)2)19-37-14-16-39(17-15-37)31(43)38-12-9-21(10-13-38)32(3,4)30(41)42/h6-8,11,18,21,26H,5,9-10,12-17,19H2,1-4H3,(H,35,36)(H,41,42).
What are the key properties of 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid?
2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 640.78 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-1-carbonyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 175129177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).