(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide

C25H25I2N3O4S — CID 11600136

IUPAC(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)CCc1ccccc1
InChIInChI=1S/C25H25I2N3O4S/c26-18-11-16(12-19(27)23(18)32)13-21(29-22(31)9-8-15-5-2-1-3-6-15)25(34)30-20(24(28)33)14-17-7-4-10-35-17/h1-7,10-12,20-21,32H,8-9,13-14H2,(H2,28,33)(H,29,31)(H,30,34)/t20-,21-/m0/s1
InChIKeyZOLMJOSMTVPJEW-SFTDATJTSA-N
MW717.37 g/mol
LogP3.54
Rot. Bonds11

About (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide

(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide (PubChem CID 11600136) has the molecular formula C25H25I2N3O4S and a molecular weight of 717.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
PubChem CID11600136
Molecular FormulaC25H25I2N3O4S
Molecular Weight717.37 g/mol
Exact Mass716.97
IUPAC Name(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)CCc1ccccc1
InChIInChI=1S/C25H25I2N3O4S/c26-18-11-16(12-19(27)23(18)32)13-21(29-22(31)9-8-15-5-2-1-3-6-15)25(34)30-20(24(28)33)14-17-7-4-10-35-17/h1-7,10-12,20-21,32H,8-9,13-14H2,(H2,28,33)(H,29,31)(H,30,34)/t20-,21-/m0/s1
InChIKeyZOLMJOSMTVPJEW-SFTDATJTSA-N
XLogP3.54
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.37
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide 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

4-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]pent-4-enamide
CID 143947067
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 71141201
(2R)-N'-[(2R)-1-[[(2S)-1-amino-3-[4-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]-2-hydroxybutanediamide
CID 143947619
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10159524
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
3-[(2-methyl-3-phenylpropanoyl)amino]-2-(thiophen-2-ylmethyl)butanamide
CID 91007675
(2S)-N-[(2R)-4-fluoro-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 102330813
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide (CID 11600136) is (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide is NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
The InChIKey is ZOLMJOSMTVPJEW-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25I2N3O4S/c26-18-11-16(12-19(27)23(18)32)13-21(29-22(31)9-8-15-5-2-1-3-6-15)25(34)30-20(24(28)33)14-17-7-4-10-35-17/h1-7,10-12,20-21,32H,8-9,13-14H2,(H2,28,33)(H,29,31)(H,30,34)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
(2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide has a molecular weight of 717.37 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 11600136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).