(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

C23H27N3O3 — CID 90969126

IUPAC(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C=O
InChIInChI=1S/C23H27N3O3/c24-20(14-17-8-3-1-4-9-17)22(28)25-21(15-18-10-5-2-6-11-18)23(29)26-13-7-12-19(26)16-27/h1-6,8-11,16,19-21H,7,12-15,24H2,(H,25,28)/t19-,20+,21+/m1/s1
InChIKeyJBNNJLUBVGFVNK-HKBOAZHASA-N
MW393.49 g/mol
LogP1.47
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (PubChem CID 90969126) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
PubChem CID90969126
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C=O
InChIInChI=1S/C23H27N3O3/c24-20(14-17-8-3-1-4-9-17)22(28)25-21(15-18-10-5-2-6-11-18)23(29)26-13-7-12-19(26)16-27/h1-6,8-11,16,19-21H,7,12-15,24H2,(H,25,28)/t19-,20+,21+/m1/s1
InChIKeyJBNNJLUBVGFVNK-HKBOAZHASA-N
XLogP1.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-5-amino-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 90705274
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
(4S)-5-[(2S)-2-formylpyrrolidin-1-yl]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 173357645
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455469
3-amino-4-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251982
1-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 19951080
(2S)-1-[(2S)-2-[[(2R)-4-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10792204
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10388879
4-amino-5-[[1-[2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698072
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18482241

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (CID 90969126) is (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
The InChIKey is JBNNJLUBVGFVNK-HKBOAZHASA-N. The full InChI is InChI=1S/C23H27N3O3/c24-20(14-17-8-3-1-4-9-17)22(28)25-21(15-18-10-5-2-6-11-18)23(29)26-13-7-12-19(26)16-27/h1-6,8-11,16,19-21H,7,12-15,24H2,(H,25,28)/t19-,20+,21+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 393.49 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[(2R)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 90969126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).