(2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H33N3O3S2 — CID 10674400

IUPAC(2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H33N3O3S2/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(35)33-29(31(36)37)14-15-38-2)19-34(20-25-17-32-21-39-25)18-23-9-4-3-5-10-23/h3-13,16-17,21,29H,14-15,18-20H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeyLEUUVBKXNREKNE-LJAQVGFWSA-N
MW559.76 g/mol
LogP6.26
Rot. Bonds13

About (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10674400) has the molecular formula C31H33N3O3S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10674400
Molecular FormulaC31H33N3O3S2
Molecular Weight559.76 g/mol
Exact Mass559.20
IUPAC Name(2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H33N3O3S2/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(35)33-29(31(36)37)14-15-38-2)19-34(20-25-17-32-21-39-25)18-23-9-4-3-5-10-23/h3-13,16-17,21,29H,14-15,18-20H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1
InChIKeyLEUUVBKXNREKNE-LJAQVGFWSA-N
XLogP6.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10674400) is (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)Cc2cncs2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LEUUVBKXNREKNE-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N3O3S2/c1-22-8-6-7-11-26(22)28-16-24(12-13-27(28)30(35)33-29(31(36)37)14-15-38-2)19-34(20-25-17-32-21-39-25)18-23-9-4-3-5-10-23/h3-13,16-17,21,29H,14-15,18-20H2,1-2H3,(H,33,35)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 559.76 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[benzyl(1,3-thiazol-5-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10674400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).