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

C24H30F3N3O6 — CID 54411772

IUPAC(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O6/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/h5-8,18-19H,1-4,9-15H2,(H,33,34)(H,35,36)/t18-,19-/m1/s1
InChIKeyVUQDSQZSGFWWFQ-RTBURBONSA-N
MW513.51 g/mol
LogP2.44
Rot. Bonds10

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

(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54411772) has the molecular formula C24H30F3N3O6 and a molecular weight of 513.51 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.

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
PubChem CID54411772
Molecular FormulaC24H30F3N3O6
Molecular Weight513.51 g/mol
Exact Mass513.21
IUPAC Name(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)CCN(CCC(=O)N1CCC[C@@H]1C(=O)O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H30F3N3O6/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/h5-8,18-19H,1-4,9-15H2,(H,33,34)(H,35,36)/t18-,19-/m1/s1
InChIKeyVUQDSQZSGFWWFQ-RTBURBONSA-N
XLogP2.44
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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?
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 (CID 54411772) is (2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic 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?
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 is 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?
The InChIKey is VUQDSQZSGFWWFQ-RTBURBONSA-N. The full InChI is InChI=1S/C24H30F3N3O6/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/h5-8,18-19H,1-4,9-15H2,(H,33,34)(H,35,36)/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?
(2R)-1-[3-[[3-[(2R)-2-carboxypyrrolidin-1-yl]-3-oxopropyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 2.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 54411772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).