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

C31H31N3O5S2 — CID 10745961

IUPAC(2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H31N3O5S2/c1-22-9-6-7-13-26(22)28-19-23(14-15-27(28)30(35)33-29(31(36)37)16-18-40-2)21-34(24-10-8-17-32-20-24)41(38,39)25-11-4-3-5-12-25/h3-15,17,19-20,29H,16,18,21H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeyTUSAXPOIIISQPP-LJAQVGFWSA-N
MW589.74 g/mol
LogP5.39
Rot. Bonds12

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

(2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10745961) has the molecular formula C31H31N3O5S2 and a molecular weight of 589.74 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10745961
Molecular FormulaC31H31N3O5S2
Molecular Weight589.74 g/mol
Exact Mass589.17
IUPAC Name(2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H31N3O5S2/c1-22-9-6-7-13-26(22)28-19-23(14-15-27(28)30(35)33-29(31(36)37)16-18-40-2)21-34(24-10-8-17-32-20-24)41(38,39)25-11-4-3-5-12-25/h3-15,17,19-20,29H,16,18,21H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeyTUSAXPOIIISQPP-LJAQVGFWSA-N
XLogP5.39
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10745961) is (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(c2cccnc2)S(=O)(=O)c2ccccc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is TUSAXPOIIISQPP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H31N3O5S2/c1-22-9-6-7-13-26(22)28-19-23(14-15-27(28)30(35)33-29(31(36)37)16-18-40-2)21-34(24-10-8-17-32-20-24)41(38,39)25-11-4-3-5-12-25/h3-15,17,19-20,29H,16,18,21H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 589.74 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzenesulfonyl(pyridin-3-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10745961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).