(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H28Cl2N2O4S — CID 10722211

IUPAC(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H28Cl2N2O4S/c1-19-6-3-4-8-25(19)27-14-21(18-39-24-7-5-10-34-17-24)26(20-12-22(32)15-23(33)13-20)16-28(27)30(36)35-29(31(37)38)9-11-40-2/h3-8,10,12-17,29H,9,11,18H2,1-2H3,(H,35,36)(H,37,38)/t29-/m0/s1
InChIKeyMAAMMEYMOVOEKI-LJAQVGFWSA-N
MW595.55 g/mol
LogP7.55
Rot. Bonds11

About (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10722211) has the molecular formula C31H28Cl2N2O4S and a molecular weight of 595.55 g/mol. Its IUPAC name is (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10722211
Molecular FormulaC31H28Cl2N2O4S
Molecular Weight595.55 g/mol
Exact Mass594.11
IUPAC Name(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C31H28Cl2N2O4S/c1-19-6-3-4-8-25(19)27-14-21(18-39-24-7-5-10-34-17-24)26(20-12-22(32)15-23(33)13-20)16-28(27)30(36)35-29(31(37)38)9-11-40-2/h3-8,10,12-17,29H,9,11,18H2,1-2H3,(H,35,36)(H,37,38)/t29-/m0/s1
InChIKeyMAAMMEYMOVOEKI-LJAQVGFWSA-N
XLogP7.55
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.55
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10722211) is (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MAAMMEYMOVOEKI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28Cl2N2O4S/c1-19-6-3-4-8-25(19)27-14-21(18-39-24-7-5-10-34-17-24)26(20-12-22(32)15-23(33)13-20)16-28(27)30(36)35-29(31(37)38)9-11-40-2/h3-8,10,12-17,29H,9,11,18H2,1-2H3,(H,35,36)(H,37,38)/t29-/m0/s1.
What are the key properties of (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 595.55 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3,5-dichlorophenyl)-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10722211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).