(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid

C34H37N3O6S — CID 70156245

IUPAC(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C34H37N3O6S/c1-22(2)29(36-28(38)19-18-23-12-6-3-7-13-23)32(41)37-27(21-44-33(37)25-16-10-5-11-17-25)31(40)35-26(30(39)34(42)43)20-24-14-8-4-9-15-24/h3-17,22,26-27,29,33H,18-21H2,1-2H3,(H,35,40)(H,36,38)(H,42,43)/t26-,27-,29-,33?/m0/s1
InChIKeyFWMYEYUXCBYSJV-JAITXWDLSA-N
MW615.75 g/mol
LogP3.78
Rot. Bonds13

About (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid

(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 70156245) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID70156245
Molecular FormulaC34H37N3O6S
Molecular Weight615.75 g/mol
Exact Mass615.24
IUPAC Name(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C34H37N3O6S/c1-22(2)29(36-28(38)19-18-23-12-6-3-7-13-23)32(41)37-27(21-44-33(37)25-16-10-5-11-17-25)31(40)35-26(30(39)34(42)43)20-24-14-8-4-9-15-24/h3-17,22,26-27,29,33H,18-21H2,1-2H3,(H,35,40)(H,36,38)(H,42,43)/t26-,27-,29-,33?/m0/s1
InChIKeyFWMYEYUXCBYSJV-JAITXWDLSA-N
XLogP3.78
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(4R)-2-phenyl-4-[(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)carbamoyl]-1,3-thiazolidin-3-yl]butan-2-yl]carbamate
CID 70156274
(4R)-3-[(2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 22083894
2-[[(2R,4R)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825214
(3S)-2-hydroxy-4-phenyl-3-[[(4R)-2-phenyl-3-[6-phenyl-2-(phenylmethoxycarbonylamino)hexanoyl]-1,3-thiazolidine-4-carbonyl]amino]butanoic acid
CID 70157913
(2R,4R)-3-butanoyl-2-(3-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 6961863
(2R,4S)-N-(2-methoxyethyl)-3-(2-methylpropanoyl)-2-phenyl-1,3-thiazolidine-4-carboxamide
CID 7412355
3-benzoyl-2-(3-chlorophenyl)-N-(4-phenylbutan-2-yl)-1,3-thiazolidine-4-carboxamide
CID 42743856
2-[[(2R,4R)-3-[3-[[3-[(2R,4R)-4-[(1-carboxy-2-phenylethyl)carbamoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-yl]-3-oxopropyl]disulfanyl]propanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 22825212
(4R)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 70157320
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid (CID 70156245) is (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N1C(c2ccccc2)SC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is FWMYEYUXCBYSJV-JAITXWDLSA-N. The full InChI is InChI=1S/C34H37N3O6S/c1-22(2)29(36-28(38)19-18-23-12-6-3-7-13-23)32(41)37-27(21-44-33(37)25-16-10-5-11-17-25)31(40)35-26(30(39)34(42)43)20-24-14-8-4-9-15-24/h3-17,22,26-27,29,33H,18-21H2,1-2H3,(H,35,40)(H,36,38)(H,42,43)/t26-,27-,29-,33?/m0/s1.
What are the key properties of (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid?
(3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 615.75 g/mol, XLogP of 3.78, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4R)-3-[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]-2-phenyl-1,3-thiazolidine-4-carbonyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 70156245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).