(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H31F6N3O8 — CID 86588286

IUPAC(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O6.C2HF3O2/c25-24(26,27)17-7-5-16(6-8-17)15-28(13-9-20(31)29-11-1-3-18(29)22(33)34)14-10-21(32)30-12-2-4-19(30)23(35)36;3-2(4,5)1(6)7/h5-8,18-19H,1-4,9-15H2,(H,33,34)(H,35,36);(H,6,7)/t18-,19-;/m1./s1
InChIKeyICZPDWOOCHQMNY-STYNFMPRSA-N
MW627.54 g/mol
LogP3.07
Rot. Bonds10

About (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86588286) has the molecular formula C26H31F6N3O8 and a molecular weight of 627.54 g/mol. Its IUPAC name is (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID86588286
Molecular FormulaC26H31F6N3O8
Molecular Weight627.54 g/mol
Exact Mass627.20
IUPAC Name(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O6.C2HF3O2/c25-24(26,27)17-7-5-16(6-8-17)15-28(13-9-20(31)29-11-1-3-18(29)22(33)34)14-10-21(32)30-12-2-4-19(30)23(35)36;3-2(4,5)1(6)7/h5-8,18-19H,1-4,9-15H2,(H,33,34)(H,35,36);(H,6,7)/t18-,19-;/m1./s1
InChIKeyICZPDWOOCHQMNY-STYNFMPRSA-N
XLogP3.07
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R)-1-[2-[4-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethyl]phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 54264270
1-(1-Benzylpyrrolidin-3-yl)pyrrolidine-2-carboxylic acid
CID 47003062
1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic Acid
CID 4006366
(2R)-1-[2-methyl-2-[4-[[methyl-[2-[4-(trifluoromethyl)phenyl]acetyl]amino]methyl]phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 11443234
1-[2-[4-[2-(2-Carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
(R)-1-[3-[[3-[(R)-2-tert-butoxycarbonyl-pyrrolidin-1-yl]-3-oxo-propyl]-(4-trifluoromethyl-benzyl)-amino]-propionyl]-pyrrolidine-2-carboxylic acid tert-butyl ester
CID 54208055
(R)-1-[[4-[2-[(R)-2-carboxy-4,4-difluoropyrrolidin-1-yl]-2-oxo-ethyl]-phenyl]-acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 54227571
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54411772
5-Oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 62875001
2-Methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 64370925
(R)-5-oxo-1-(2,6-difluorobenzyl)-pyrrolidine-2-carboxylic acid
CID 66644887
1-[(2,6-Difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 66645076

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86588286) is (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ICZPDWOOCHQMNY-STYNFMPRSA-N. The full InChI is InChI=1S/C24H30F3N3O6.C2HF3O2/c25-24(26,27)17-7-5-16(6-8-17)15-28(13-9-20(31)29-11-1-3-18(29)22(33)34)14-10-21(32)30-12-2-4-19(30)23(35)36;3-2(4,5)1(6)7/h5-8,18-19H,1-4,9-15H2,(H,33,34)(H,35,36);(H,6,7)/t18-,19-;/m1./s1.
What are the key properties of (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 627.54 g/mol, XLogP of 3.07, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86588286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).