(2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid

C25H30N2O5 — CID 90302836

IUPAC(2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H30N2O5/c1-3-22(28)26-21(16-17-10-12-19(13-11-17)32-4-2)24(29)27-15-14-20(23(27)25(30)31)18-8-6-5-7-9-18/h5-13,20-21,23H,3-4,14-16H2,1-2H3,(H,26,28)(H,30,31)/t20-,21-,23+/m1/s1
InChIKeyVEZOQUSKSVSIKC-XPNTWCBSSA-N
MW438.52 g/mol
LogP2.99
Rot. Bonds9

About (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid

(2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 90302836) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID90302836
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)O)cc1
InChIInChI=1S/C25H30N2O5/c1-3-22(28)26-21(16-17-10-12-19(13-11-17)32-4-2)24(29)27-15-14-20(23(27)25(30)31)18-8-6-5-7-9-18/h5-13,20-21,23H,3-4,14-16H2,1-2H3,(H,26,28)(H,30,31)/t20-,21-,23+/m1/s1
InChIKeyVEZOQUSKSVSIKC-XPNTWCBSSA-N
XLogP2.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
(2S)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-3-phenylpyrrolidine-2-carboxylic acid
CID 88773807
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2S)-2-[[2-[1-[3-(4-ethoxyphenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 134349070
N-[(4-cyanophenyl)methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 140648381
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-3-(4-ethoxyphenyl)-2-(propanoylamino)propanamide
CID 71185871
(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8799055
N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-N-methyl-3-phenylpropanamide
CID 71185841
[1-(2,3-dihydroxypyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 22610283
(2S)-N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-2-[[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]amino]-3-phenylpropanamide
CID 71185702
4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid
CID 123356135
methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid (CID 90302836) is (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid is CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is VEZOQUSKSVSIKC-XPNTWCBSSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-22(28)26-21(16-17-10-12-19(13-11-17)32-4-2)24(29)27-15-14-20(23(27)25(30)31)18-8-6-5-7-9-18/h5-13,20-21,23H,3-4,14-16H2,1-2H3,(H,26,28)(H,30,31)/t20-,21-,23+/m1/s1.
What are the key properties of (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid?
(2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2R)-3-(4-ethoxyphenyl)-2-(propanoylamino)propanoyl]-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90302836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).