(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide

C23H26N4O6S — CID 23646520

IUPAC(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIInChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20?/m0/s1
InChIKeyUILYPHAKDBTKQV-NFBCFJMWSA-N
MW486.55 g/mol
LogP-0.16
Rot. Bonds9

About (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide (PubChem CID 23646520) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
PubChem CID23646520
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIInChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20?/m0/s1
InChIKeyUILYPHAKDBTKQV-NFBCFJMWSA-N
XLogP-0.16
TPSA164.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 58746753
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
methyl 2-hydroxy-6-[4-[[(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propanoyl]amino]butoxy]benzoate
CID 58746718
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4-methylpentanamide
CID 71575926
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 58746618

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide (CID 23646520) is (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)C(N)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is UILYPHAKDBTKQV-NFBCFJMWSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 486.55 g/mol, XLogP of -0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 23646520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).