(2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H33N3O3S — CID 10459917

IUPAC(2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyPIOCNQRIEVKMPV-PMERELPUSA-N
MW539.70 g/mol
LogP6.20
Rot. Bonds12

About (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10459917) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10459917
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC Name(2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyPIOCNQRIEVKMPV-PMERELPUSA-N
XLogP6.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530496
(S)-2-({5-[(Cyclohexylmethyl-pyridin-3-yl-amino)-methyl]-2''-methyl-biphenyl-2-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10530610
4-(3-Pyridylthiomethyl)-2-(2-methylphenyl)benzoyl methionine
CID 10576186
(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-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622881
(2S)-2-[[4-[(E)-2-(4-benzoyl-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622885
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622887
(2S)-2-[[4-[(E)-2-[4-[cyclohexyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375067
(2S)-2-[[4-[(E)-2-isoquinolin-4-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375191
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10478749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10459917) is (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PIOCNQRIEVKMPV-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-23-9-6-7-13-27(23)29-19-25(14-15-28(29)31(36)34-30(32(37)38)16-18-39-2)22-35(26-12-8-17-33-20-26)21-24-10-4-3-5-11-24/h3-15,17,19-20,30H,16,18,21-22H2,1-2H3,(H,34,36)(H,37,38)/t30-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.70 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10459917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).