3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid

C23H27N3O4 — CID 18223664

IUPAC3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C23H27N3O4/c27-21(18-12-7-13-24-18)25-19(14-16-8-3-1-4-9-16)22(28)26-20(23(29)30)15-17-10-5-2-6-11-17/h1-6,8-11,18-20,24H,7,12-15H2,(H,25,27)(H,26,28)(H,29,30)
InChIKeyBUEIYHBJHCDAMI-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.28
Rot. Bonds9

About 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid

3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid (PubChem CID 18223664) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
PubChem CID18223664
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C23H27N3O4/c27-21(18-12-7-13-24-18)25-19(14-16-8-3-1-4-9-16)22(28)26-20(23(29)30)15-17-10-5-2-6-11-17/h1-6,8-11,18-20,24H,7,12-15H2,(H,25,27)(H,26,28)(H,29,30)
InChIKeyBUEIYHBJHCDAMI-UHFFFAOYSA-N
XLogP1.28
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18223658
(4S)-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 10118825
3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223661
2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]acetic acid
CID 23318222
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-[[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]pentanoic acid
CID 131726332
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175731187
(4S)-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 175736115
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]pentanoic acid
CID 175742248
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid (CID 18223664) is 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1.
What is the InChIKey of 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
The InChIKey is BUEIYHBJHCDAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-21(18-12-7-13-24-18)25-19(14-16-8-3-1-4-9-16)22(28)26-20(23(29)30)15-17-10-5-2-6-11-17/h1-6,8-11,18-20,24H,7,12-15H2,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid?
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid has a molecular weight of 409.49 g/mol, XLogP of 1.28, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18223664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).