(2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

C28H35F3N6O6S — CID 90965392

IUPAC(2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(C(N)c3nccc(C(F)(F)F)n3)CC2)C(=O)O)cc1
InChIInChI=1S/C28H35F3N6O6S/c1-17-4-6-19(7-5-17)44(42,43)37-14-2-3-21(37)26(39)34-20(27(40)41)8-9-23(38)36-15-11-18(12-16-36)24(32)25-33-13-10-22(35-25)28(29,30)31/h4-7,10,13,18,20-21,24H,2-3,8-9,11-12,14-16,32H2,1H3,(H,34,39)(H,40,41)/t20-,21-,24?/m0/s1
InChIKeyPPKKLMFXHNZHOA-GAIPOIILSA-N
MW640.69 g/mol
LogP2.25
Rot. Bonds10

About (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

(2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 90965392) has the molecular formula C28H35F3N6O6S and a molecular weight of 640.69 g/mol. Its IUPAC name is (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
PubChem CID90965392
Molecular FormulaC28H35F3N6O6S
Molecular Weight640.69 g/mol
Exact Mass640.23
IUPAC Name(2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(C(N)c3nccc(C(F)(F)F)n3)CC2)C(=O)O)cc1
InChIInChI=1S/C28H35F3N6O6S/c1-17-4-6-19(7-5-17)44(42,43)37-14-2-3-21(37)26(39)34-20(27(40)41)8-9-23(38)36-15-11-18(12-16-36)24(32)25-33-13-10-22(35-25)28(29,30)31/h4-7,10,13,18,20-21,24H,2-3,8-9,11-12,14-16,32H2,1H3,(H,34,39)(H,40,41)/t20-,21-,24?/m0/s1
InChIKeyPPKKLMFXHNZHOA-GAIPOIILSA-N
XLogP2.25
TPSA175.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.69
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic 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

Gdc-0334
CID 122490062
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 66832911
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008139
(2S,4S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008525
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019699
(2S,4R,5S)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
CID 122489185
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 122489391
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122489394
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]-5-methylpyrrolidine-2-carboxamide
CID 122534006
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-yl]methyl]pyrrolidine-2-carboxamide
CID 122534008
(S)-3-(4-(4-(pyrimidin-2-yl)piperazin-1-yl)phenyl)-2-((S)-1-tosylpyrrolidine-2-carboxamido)propanoic acid
CID 44446223
US11236046, Example 167
CID 91669199

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (CID 90965392) is (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N2CCC(C(N)c3nccc(C(F)(F)F)n3)CC2)C(=O)O)cc1.
What is the InChIKey of (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
The InChIKey is PPKKLMFXHNZHOA-GAIPOIILSA-N. The full InChI is InChI=1S/C28H35F3N6O6S/c1-17-4-6-19(7-5-17)44(42,43)37-14-2-3-21(37)26(39)34-20(27(40)41)8-9-23(38)36-15-11-18(12-16-36)24(32)25-33-13-10-22(35-25)28(29,30)31/h4-7,10,13,18,20-21,24H,2-3,8-9,11-12,14-16,32H2,1H3,(H,34,39)(H,40,41)/t20-,21-,24?/m0/s1.
What are the key properties of (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid?
(2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 640.69 g/mol, XLogP of 2.25, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[4-[amino-[4-(trifluoromethyl)pyrimidin-2-yl]methyl]piperidin-1-yl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90965392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).