(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide

C23H30N4O4 — CID 10048115

IUPAC(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide
SMILESC[C@H](CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C23H30N4O4/c1-16(27-22(30)12-9-17-7-10-19(28)11-8-17)14-25-20(23(31)26-15-21(24)29)13-18-5-3-2-4-6-18/h2-8,10-11,16,20,25,28H,9,12-15H2,1H3,(H2,24,29)(H,26,31)(H,27,30)/t16-,20+/m1/s1
InChIKeyCQVLKYYVBPITKH-UZLBHIALSA-N
MW426.52 g/mol
LogP0.63
Rot. Bonds12

About (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide

(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide (PubChem CID 10048115) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide
PubChem CID10048115
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide
SMILESC[C@H](CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C23H30N4O4/c1-16(27-22(30)12-9-17-7-10-19(28)11-8-17)14-25-20(23(31)26-15-21(24)29)13-18-5-3-2-4-6-18/h2-8,10-11,16,20,25,28H,9,12-15H2,1H3,(H2,24,29)(H,26,31)(H,27,30)/t16-,20+/m1/s1
InChIKeyCQVLKYYVBPITKH-UZLBHIALSA-N
XLogP0.63
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[(2R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 10003437
N-(2-amino-2-oxoethyl)-N'-(4-phenylbutan-2-yl)butanediamide
CID 51362452
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
N-(2-amino-2-oxoethyl)-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 170598183
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 22659410
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 19954130
2-[[2-[3-(4-hydroxyphenyl)propanoylamino]-3-pyridin-3-ylpropanoyl]amino]acetic acid
CID 166126236
2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 71352371

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide (CID 10048115) is (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide is C[C@H](CN[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)NC(=O)CCc1ccc(O)cc1.
What is the InChIKey of (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide?
The InChIKey is CQVLKYYVBPITKH-UZLBHIALSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-16(27-22(30)12-9-17-7-10-19(28)11-8-17)14-25-20(23(31)26-15-21(24)29)13-18-5-3-2-4-6-18/h2-8,10-11,16,20,25,28H,9,12-15H2,1H3,(H2,24,29)(H,26,31)(H,27,30)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide?
(2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide has a molecular weight of 426.52 g/mol, XLogP of 0.63, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-amino-2-oxoethyl)-2-[[(2R)-2-[3-(4-hydroxyphenyl)propanoylamino]propyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 10048115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).