(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid

C26H32N2O5 — CID 70555482

IUPAC(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H](CCN[C@@H](C)C(=O)N1CC(c2ccccc2)C[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C26H32N2O5/c1-3-33-26(32)22(20-12-8-5-9-13-20)14-15-27-18(2)24(29)28-17-21(16-23(28)25(30)31)19-10-6-4-7-11-19/h4-13,18,21-23,27H,3,14-17H2,1-2H3,(H,30,31)/t18-,21?,22-,23-/m0/s1
InChIKeyIOAGJSWVCIGPRG-JHMFPGRKSA-N
MW452.55 g/mol
LogP3.17
Rot. Bonds10

About (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid (PubChem CID 70555482) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
PubChem CID70555482
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H](CCN[C@@H](C)C(=O)N1CC(c2ccccc2)C[C@H]1C(=O)O)c1ccccc1
InChIInChI=1S/C26H32N2O5/c1-3-33-26(32)22(20-12-8-5-9-13-20)14-15-27-18(2)24(29)28-17-21(16-23(28)25(30)31)19-10-6-4-7-11-19/h4-13,18,21-23,27H,3,14-17H2,1-2H3,(H,30,31)/t18-,21?,22-,23-/m0/s1
InChIKeyIOAGJSWVCIGPRG-JHMFPGRKSA-N
XLogP3.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(8S)-7-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 70551868
2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoic acid
CID 19986319
2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid
CID 70553911
7-[(2S)-2-[(3-carboxy-3-phenylpropyl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydropyrano[3,4-c]pyridine-6-carboxylic acid
CID 70553619
octadecyl (2S,3aS,6aS)-1-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 18652917
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
4-phenyl-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 140531930
4-[[(1S)-1-carboxyethyl]amino]-2-phenylbutanoic acid
CID 67799293
(6S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,3,4,4a,5,6,8,8a-octahydrothiopyrano[3,4-c]pyridine-6-carboxylic acid
CID 67852560
(2S)-1-(4-ethoxycarbonyl-2-methyloctanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 57323511
ethyl 5-oxo-2-phenylhexanoate
CID 15445591

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid (CID 70555482) is (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid is CCOC(=O)[C@@H](CCN[C@@H](C)C(=O)N1CC(c2ccccc2)C[C@H]1C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is IOAGJSWVCIGPRG-JHMFPGRKSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-3-33-26(32)22(20-12-8-5-9-13-20)14-15-27-18(2)24(29)28-17-21(16-23(28)25(30)31)19-10-6-4-7-11-19/h4-13,18,21-23,27H,3,14-17H2,1-2H3,(H,30,31)/t18-,21?,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 452.55 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(3S)-4-ethoxy-4-oxo-3-phenylbutyl]amino]propanoyl]-4-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70555482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).