(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C15H26F3N3O2S — CID 68939583

IUPAC(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESN[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NCCN1CCCCC1
InChIInChI=1S/C15H26F3N3O2S/c16-15(17,18)13(22)11-24-10-4-5-12(19)14(23)20-6-9-21-7-2-1-3-8-21/h12H,1-11,19H2,(H,20,23)/t12-/m0/s1
InChIKeyKRJZZLZEKDUUBK-LBPRGKRZSA-N
MW369.45 g/mol
LogP1.56
Rot. Bonds10

About (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68939583) has the molecular formula C15H26F3N3O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68939583
Molecular FormulaC15H26F3N3O2S
Molecular Weight369.45 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESN[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NCCN1CCCCC1
InChIInChI=1S/C15H26F3N3O2S/c16-15(17,18)13(22)11-24-10-4-5-12(19)14(23)20-6-9-21-7-2-1-3-8-21/h12H,1-11,19H2,(H,20,23)/t12-/m0/s1
InChIKeyKRJZZLZEKDUUBK-LBPRGKRZSA-N
XLogP1.56
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68939583) is (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NCCN1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is KRJZZLZEKDUUBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26F3N3O2S/c16-15(17,18)13(22)11-24-10-4-5-12(19)14(23)20-6-9-21-7-2-1-3-8-21/h12H,1-11,19H2,(H,20,23)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 369.45 g/mol, XLogP of 1.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68939583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).