(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

C30H28N2O6 — CID 170252533

IUPAC(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H28N2O6/c33-28(14-8-7-13-23-15-16-26-27(19-23)38-20-37-26)31-24(17-21-9-3-1-4-10-21)29(34)32-25(30(35)36)18-22-11-5-2-6-12-22/h1-16,19,24-25H,17-18,20H2,(H,31,33)(H,32,34)(H,35,36)/b13-7+,14-8+/t24-,25+/m0/s1
InChIKeyJYWOVQDTNCWESE-PZHKOSEXSA-N
MW512.56 g/mol
LogP3.52
Rot. Bonds11

About (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 170252533) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID170252533
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C30H28N2O6/c33-28(14-8-7-13-23-15-16-26-27(19-23)38-20-37-26)31-24(17-21-9-3-1-4-10-21)29(34)32-25(30(35)36)18-22-11-5-2-6-12-22/h1-16,19,24-25H,17-18,20H2,(H,31,33)(H,32,34)(H,35,36)/b13-7+,14-8+/t24-,25+/m0/s1
InChIKeyJYWOVQDTNCWESE-PZHKOSEXSA-N
XLogP3.52
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic 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

(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-(diethylamino)propanoic acid
CID 139214106
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705208
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
2-[[3-(1,3-benzodioxol-5-yl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 3137753
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
(2S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 2186041

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid (CID 170252533) is (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JYWOVQDTNCWESE-PZHKOSEXSA-N. The full InChI is InChI=1S/C30H28N2O6/c33-28(14-8-7-13-23-15-16-26-27(19-23)38-20-37-26)31-24(17-21-9-3-1-4-10-21)29(34)32-25(30(35)36)18-22-11-5-2-6-12-22/h1-16,19,24-25H,17-18,20H2,(H,31,33)(H,32,34)(H,35,36)/b13-7+,14-8+/t24-,25+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 512.56 g/mol, XLogP of 3.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 170252533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).