(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C24H28N2O4 — CID 97302032

IUPAC(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCC[C@H]1C(=O)O)NC(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H28N2O4/c27-22(13-14-23(28)26-15-7-12-21(26)24(29)30)25-20(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,25,27)(H,29,30)/t21-/m0/s1
InChIKeyDPIKMMXEDSJNGA-NRFANRHFSA-N
MW408.50 g/mol
LogP2.81
Rot. Bonds9

About (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 97302032) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID97302032
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCC(=O)N1CCC[C@H]1C(=O)O)NC(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H28N2O4/c27-22(13-14-23(28)26-15-7-12-21(26)24(29)30)25-20(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,25,27)(H,29,30)/t21-/m0/s1
InChIKeyDPIKMMXEDSJNGA-NRFANRHFSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 70550239
1-(3-phenylmethoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 122133029
(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 88727937
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 54268836
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2S)-1-(4-benzylselanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 22809670
(2S)-1-[2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 71360111
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 97302032) is (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is O=C(CCC(=O)N1CCC[C@H]1C(=O)O)NC(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DPIKMMXEDSJNGA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-22(13-14-23(28)26-15-7-12-21(26)24(29)30)25-20(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,25,27)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 97302032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).