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

C31H32N4O3S — CID 10697722

IUPAC(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cnccn2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H32N4O3S/c1-22-8-6-7-11-25(22)27-18-24(12-13-26(27)30(36)34-28(31(37)38)14-17-39-2)21-35(29-19-32-15-16-33-29)20-23-9-4-3-5-10-23/h3-13,15-16,18-19,28H,14,17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t28-/m0/s1
InChIKeyPNWGOHNVVKPNKS-NDEPHWFRSA-N
MW540.69 g/mol
LogP5.59
Rot. Bonds12

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

(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10697722) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10697722
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC Name(2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cnccn2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H32N4O3S/c1-22-8-6-7-11-25(22)27-18-24(12-13-26(27)30(36)34-28(31(37)38)14-17-39-2)21-35(29-19-32-15-16-33-29)20-23-9-4-3-5-10-23/h3-13,15-16,18-19,28H,14,17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t28-/m0/s1
InChIKeyPNWGOHNVVKPNKS-NDEPHWFRSA-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(pyrazin-2-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
(2S)-2-[[4-[[benzyl(pyrimidin-5-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10530496
(2S)-2-[[4-(2-imidazol-1-ylethyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622765
(2S)-2-[[4-[(E)-2-imidazol-1-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9890363
(2R)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9933592
(2S)-2-[[4-[[bis(1H-imidazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 11376036
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyrazin-2-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375877
(2S)-2-[[2-(2-methylphenyl)-4-[[(2-phenylacetyl)-pyridin-3-ylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10650659
(S)-2-(3-{[(1H-Imidazol-4-ylmethyl)-naphthalen-2-ylmethyl-amino]-methyl}-benzoylamino)-4-methylsulfanyl-butyric acid
CID 44302691
3-[4-[4-[[(4-Methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226901
3-[4-[3-[[(4-Methyl-2-pyridinyl)amino]methyl]phenyl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226904

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10697722) is (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cnccn2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PNWGOHNVVKPNKS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-22-8-6-7-11-25(22)27-18-24(12-13-26(27)30(36)34-28(31(37)38)14-17-39-2)21-35(29-19-32-15-16-33-29)20-23-9-4-3-5-10-23/h3-13,15-16,18-19,28H,14,17,20-21H2,1-2H3,(H,34,36)(H,37,38)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzyl(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzyl(pyrazin-2-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(pyrazin-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10697722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).