methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate

C31H29N3O4S — CID 19604201

IUPACmethyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(-c2cnccn2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29N3O4S/c1-38-30(36)27(19-23-12-14-24(15-13-23)28-20-32-16-17-33-28)34-29(35)26(18-22-8-4-2-5-9-22)21-39-31(37)25-10-6-3-7-11-25/h2-17,20,26-27H,18-19,21H2,1H3,(H,34,35)
InChIKeyQAMUEFSUKWRPDN-UHFFFAOYSA-N
MW539.66 g/mol
LogP4.78
Rot. Bonds11

About methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate

methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate (PubChem CID 19604201) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
PubChem CID19604201
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC Namemethyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(-c2cnccn2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H29N3O4S/c1-38-30(36)27(19-23-12-14-24(15-13-23)28-20-32-16-17-33-28)34-29(35)26(18-22-8-4-2-5-9-22)21-39-31(37)25-10-6-3-7-11-25/h2-17,20,26-27H,18-19,21H2,1H3,(H,34,35)
InChIKeyQAMUEFSUKWRPDN-UHFFFAOYSA-N
XLogP4.78
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate 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 (2S)-2-[[2-(benzoylsulfanylmethyl)-3-pyridin-3-ylpropanoyl]amino]-3-[4-(1,3-thiazol-2-yl)phenyl]propanoate
CID 54562179
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-2-yl)phenyl]propanoate
CID 19604177
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrimidin-5-ylphenyl)propanoic acid
CID 139824276
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
(2S)-2-[[(2S)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[4-(furan-3-yl)phenyl]propanoic acid
CID 139824278
methyl (2S)-2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]-pyridin-3-ylamino]propanoate
CID 54453578
2-[[(2R)-2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]acetic acid
CID 11739812
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
methyl (2S)-2-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate?
The IUPAC name of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate (CID 19604201) is methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate.
What is the SMILES notation for methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate?
The canonical SMILES for methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate is COC(=O)C(Cc1ccc(-c2cnccn2)cc1)NC(=O)C(CSC(=O)c1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate?
The InChIKey is QAMUEFSUKWRPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c1-38-30(36)27(19-23-12-14-24(15-13-23)28-20-32-16-17-33-28)34-29(35)26(18-22-8-4-2-5-9-22)21-39-31(37)25-10-6-3-7-11-25/h2-17,20,26-27H,18-19,21H2,1H3,(H,34,35).
What are the key properties of methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate?
methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate has a molecular weight of 539.66 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(benzoylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-(4-pyrazin-2-ylphenyl)propanoate is sourced from PubChem (CID 19604201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).