(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid

C15H18F6N2O5S — CID 54437978

IUPAC(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C(CCCNC(=O)C(F)(F)F)CSC(=O)C(F)(F)F
InChIInChI=1S/C15H18F6N2O5S/c16-14(17,18)12(27)22-5-1-3-8(7-29-13(28)15(19,20)21)10(24)23-6-2-4-9(23)11(25)26/h8-9H,1-7H2,(H,22,27)(H,25,26)/t8?,9-/m0/s1
InChIKeyWMBMHNIAFNDQRR-GKAPJAKFSA-N
MW452.37 g/mol
LogP1.96
Rot. Bonds8

About (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54437978) has the molecular formula C15H18F6N2O5S and a molecular weight of 452.37 g/mol. Its IUPAC name is (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54437978
Molecular FormulaC15H18F6N2O5S
Molecular Weight452.37 g/mol
Exact Mass452.08
IUPAC Name(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C(CCCNC(=O)C(F)(F)F)CSC(=O)C(F)(F)F
InChIInChI=1S/C15H18F6N2O5S/c16-14(17,18)12(27)22-5-1-3-8(7-29-13(28)15(19,20)21)10(24)23-6-2-4-9(23)11(25)26/h8-9H,1-7H2,(H,22,27)(H,25,26)/t8?,9-/m0/s1
InChIKeyWMBMHNIAFNDQRR-GKAPJAKFSA-N
XLogP1.96
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid (CID 54437978) is (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C(CCCNC(=O)C(F)(F)F)CSC(=O)C(F)(F)F.
What is the InChIKey of (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WMBMHNIAFNDQRR-GKAPJAKFSA-N. The full InChI is InChI=1S/C15H18F6N2O5S/c16-14(17,18)12(27)22-5-1-3-8(7-29-13(28)15(19,20)21)10(24)23-6-2-4-9(23)11(25)26/h8-9H,1-7H2,(H,22,27)(H,25,26)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 452.37 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[(2,2,2-trifluoroacetyl)amino]-2-[(2,2,2-trifluoroacetyl)sulfanylmethyl]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54437978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).