(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H32N4O3S — CID 10530496

IUPAC(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H32N4O3S/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(36)34-29(31(37)38)14-15-39-2)20-35(25-17-32-21-33-18-25)19-23-9-4-3-5-10-23/h3-13,16-18,21,29H,14-15,19-20H2,1-2H3,(H,34,36)(H,37,38)/t29-/m0/s1
InChIKeyQOYQTCCJBBAVRY-LJAQVGFWSA-N
MW540.69 g/mol
LogP5.59
Rot. Bonds12

About (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10530496) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10530496
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H32N4O3S/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(36)34-29(31(37)38)14-15-39-2)20-35(25-17-32-21-33-18-25)19-23-9-4-3-5-10-23/h3-13,16-18,21,29H,14-15,19-20H2,1-2H3,(H,34,36)(H,37,38)/t29-/m0/s1
InChIKeyQOYQTCCJBBAVRY-LJAQVGFWSA-N
XLogP5.59
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}-2-(2-methylphenyl)phenyl)formamido]-4-(methylsulfanyl)butanoic acid
CID 9981319
[4-(N-Benzyl-N-3-pyridylaminomethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10459917
(S)-2-({5-[(Cyclohexylmethyl-pyridin-3-yl-amino)-methyl]-2''-methyl-biphenyl-2-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10530610
(S)-2-{[2''-Methyl-5-(pyridin-3-ylaminomethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10694815
(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10697722
(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10721552
(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622765
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375291
(2S)-2-[[4-[2-(1H-imidazol-5-yl)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375314
(2S)-2-[[4-[(E)-2-imidazol-1-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9890363
(S)-2-[3-({(4-Cyano-benzyl)-[3-(4-cyano-benzyl)-3H-imidazol-4-ylmethyl]-amino}-methyl)-benzoylamino]-4-methylsulfanyl-butyric acid
CID 10438437
methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 6918458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10530496) is (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QOYQTCCJBBAVRY-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(36)34-29(31(37)38)14-15-39-2)20-35(25-17-32-21-33-18-25)19-23-9-4-3-5-10-23/h3-13,16-18,21,29H,14-15,19-20H2,1-2H3,(H,34,36)(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 540.69 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10530496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).