(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C15H23F3N2O3S — CID 68934206

IUPAC(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCC(=O)NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NC1CCCC1
InChIInChI=1S/C15H23F3N2O3S/c1-10(21)19-14(23)12(20-11-5-2-3-6-11)7-4-8-24-9-13(22)15(16,17)18/h11-12,20H,2-9H2,1H3,(H,19,21,23)/t12-/m0/s1
InChIKeyCOMQXTAVHPHUPS-LBPRGKRZSA-N
MW368.42 g/mol
LogP2.19
Rot. Bonds9

About (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68934206) has the molecular formula C15H23F3N2O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68934206
Molecular FormulaC15H23F3N2O3S
Molecular Weight368.42 g/mol
Exact Mass368.14
IUPAC Name(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCC(=O)NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NC1CCCC1
InChIInChI=1S/C15H23F3N2O3S/c1-10(21)19-14(23)12(20-11-5-2-3-6-11)7-4-8-24-9-13(22)15(16,17)18/h11-12,20H,2-9H2,1H3,(H,19,21,23)/t12-/m0/s1
InChIKeyCOMQXTAVHPHUPS-LBPRGKRZSA-N
XLogP2.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.19
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)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68934206) is (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CC(=O)NC(=O)[C@H](CCCSCC(=O)C(F)(F)F)NC1CCCC1.
What is the InChIKey of (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is COMQXTAVHPHUPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23F3N2O3S/c1-10(21)19-14(23)12(20-11-5-2-3-6-11)7-4-8-24-9-13(22)15(16,17)18/h11-12,20H,2-9H2,1H3,(H,19,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 368.42 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68934206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).