methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C31H30N4O5S — CID 143200033

IUPACmethyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCC(NC(=O)N(C=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(C(=O)OC)cs1)c1ccccc1
InChIInChI=1S/C31H30N4O5S/c1-3-25(24-12-8-5-9-13-24)33-31(39)35(20-36)27(28(37)34-30-32-26(19-41-30)29(38)40-2)18-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,19-20,25,27H,3,18H2,1-2H3,(H,33,39)(H,32,34,37)/t25?,27-/m0/s1
InChIKeyLVGDNEODQURCLL-GPNIZQGCSA-N
MW570.67 g/mol
LogP5.47
Rot. Bonds11

About methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 143200033) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID143200033
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Namemethyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCC(NC(=O)N(C=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(C(=O)OC)cs1)c1ccccc1
InChIInChI=1S/C31H30N4O5S/c1-3-25(24-12-8-5-9-13-24)33-31(39)35(20-36)27(28(37)34-30-32-26(19-41-30)29(38)40-2)18-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,19-20,25,27H,3,18H2,1-2H3,(H,33,39)(H,32,34,37)/t25?,27-/m0/s1
InChIKeyLVGDNEODQURCLL-GPNIZQGCSA-N
XLogP5.47
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate 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

methyl 2-[[3-[4-(dimethylamino)phenyl]-2-[formyl-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]amino]propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143200047
methyl 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl(formyl)amino]-3-[4-(dimethylamino)phenyl]propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143200032
methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 72995078
methyl 2-[[(2S)-2-(4-hydroxy-2-oxo-5-phenyl-1H-imidazol-3-yl)-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91244277
methyl 2-[2-formyl-5-(4-phenylphenyl)pentyl]-1,3-thiazole-4-carboxylate
CID 137426881
methyl 2-[[(2S)-2-[5-[4-(dimethylamino)phenyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 90911696
methyl 2-[[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 86603389
methyl 2-[[2-[(4R)-2,5-dioxo-4-[(E)-prop-1-enyl]imidazolidin-1-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 143199997
methyl 2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 72997336
methyl 2-[[2-[[(2R)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-3-phenylbutanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87714399
methyl 2-[[2-[[2-[4-(2-methoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 87580202
methyl 2-[[(2S)-2-[4-hydroxy-5-[4-(2-hydroxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylpropanoyl]amino]-1,3-thiazole-4-carboxylate
CID 91098726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 143200033) is methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is CCC(NC(=O)N(C=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(C(=O)OC)cs1)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is LVGDNEODQURCLL-GPNIZQGCSA-N. The full InChI is InChI=1S/C31H30N4O5S/c1-3-25(24-12-8-5-9-13-24)33-31(39)35(20-36)27(28(37)34-30-32-26(19-41-30)29(38)40-2)18-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,19-20,25,27H,3,18H2,1-2H3,(H,33,39)(H,32,34,37)/t25?,27-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[formyl(1-phenylpropylcarbamoyl)amino]-3-(4-phenylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 143200033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).