(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C23H23F3N2O5 — CID 5275419

IUPAC(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESNCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O5/c24-23(25,26)16-9-7-15(8-10-16)19(29)28-18(14-5-2-1-3-6-14)17(20(30)31)13-22(28,21(32)33)11-4-12-27/h1-3,5-10,17-18H,4,11-13,27H2,(H,30,31)(H,32,33)/t17-,18-,22-/m0/s1
InChIKeyGKZGETCZTLCTRY-SPEDKVCISA-N
MW464.44 g/mol
LogP3.56
Rot. Bonds7

About (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275419) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275419
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESNCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O5/c24-23(25,26)16-9-7-15(8-10-16)19(29)28-18(14-5-2-1-3-6-14)17(20(30)31)13-22(28,21(32)33)11-4-12-27/h1-3,5-10,17-18H,4,11-13,27H2,(H,30,31)(H,32,33)/t17-,18-,22-/m0/s1
InChIKeyGKZGETCZTLCTRY-SPEDKVCISA-N
XLogP3.56
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid with MolForge

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Related Compounds

5-Benzamido-2-methyl-4-oxo-6-phenylhexanoylproline
CID 134166
Compound 20
CID 156271
1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 12854254
(2S)-1-[(2S)-2-[(2-benzamido-1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44316783
(S,S)-1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 335542
N-benzoyl-4-methylphenylalanylproline
CID 2939573
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(2S,4S,5R)-2-Isobutyl-5-p-tolyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275425
(2S,4S,5S)-2-Isobutyl-5-isopropyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275429
methyl (1S,3R,3aS,6aR)-3-benzyl-5-methyl-1-[[methyl-(4-methylbenzoyl)amino]methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44246947
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]propanoic acid
CID 44278795
1-(5-Benzoylamino-2-methyl-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 44316753

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275419) is (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is NCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is GKZGETCZTLCTRY-SPEDKVCISA-N. The full InChI is InChI=1S/C23H23F3N2O5/c24-23(25,26)16-9-7-15(8-10-16)19(29)28-18(14-5-2-1-3-6-14)17(20(30)31)13-22(28,21(32)33)11-4-12-27/h1-3,5-10,17-18H,4,11-13,27H2,(H,30,31)(H,32,33)/t17-,18-,22-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 464.44 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(3-aminopropyl)-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).