(2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid

C31H30N2O5S — CID 10437345

IUPAC(2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIInChI=1S/C31H30N2O5S/c34-28(35)14-15-32-29(36)26(18-21-6-10-24(11-7-21)23-4-2-1-3-5-23)20-27(31(37)38)19-22-8-12-25(13-9-22)30-33-16-17-39-30/h1-13,16-17,26-27H,14-15,18-20H2,(H,32,36)(H,34,35)(H,37,38)/t26?,27-/m1/s1
InChIKeyCWOOXUAFDTVTKY-SSYAZFEXSA-N
MW542.66 g/mol
LogP5.56
Rot. Bonds13

About (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid

(2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid (PubChem CID 10437345) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid
PubChem CID10437345
Molecular FormulaC31H30N2O5S
Molecular Weight542.66 g/mol
Exact Mass542.19
IUPAC Name(2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid
SMILESO=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIInChI=1S/C31H30N2O5S/c34-28(35)14-15-32-29(36)26(18-21-6-10-24(11-7-21)23-4-2-1-3-5-23)20-27(31(37)38)19-22-8-12-25(13-9-22)30-33-16-17-39-30/h1-13,16-17,26-27H,14-15,18-20H2,(H,32,36)(H,34,35)(H,37,38)/t26?,27-/m1/s1
InChIKeyCWOOXUAFDTVTKY-SSYAZFEXSA-N
XLogP5.56
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid?
The IUPAC name of (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid (CID 10437345) is (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid.
What is the SMILES notation for (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid?
The canonical SMILES for (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid is O=C(O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)C[C@@H](Cc1ccc(-c2nccs2)cc1)C(=O)O.
What is the InChIKey of (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid?
The InChIKey is CWOOXUAFDTVTKY-SSYAZFEXSA-N. The full InChI is InChI=1S/C31H30N2O5S/c34-28(35)14-15-32-29(36)26(18-21-6-10-24(11-7-21)23-4-2-1-3-5-23)20-27(31(37)38)19-22-8-12-25(13-9-22)30-33-16-17-39-30/h1-13,16-17,26-27H,14-15,18-20H2,(H,32,36)(H,34,35)(H,37,38)/t26?,27-/m1/s1.
What are the key properties of (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid?
(2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid has a molecular weight of 542.66 g/mol, XLogP of 5.56, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-(2-carboxyethylamino)-5-oxo-4-[(4-phenylphenyl)methyl]-2-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 10437345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).