(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C16H25F3N2O5S2 — CID 68938887

IUPAC(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C16H25F3N2O5S2/c1-28(25,26)10-14(23)21(11-5-2-3-6-11)12(15(20)24)7-4-8-27-9-13(22)16(17,18)19/h11-12H,2-10H2,1H3,(H2,20,24)/t12-/m0/s1
InChIKeyUJVQMEICASMLKQ-LBPRGKRZSA-N
MW446.51 g/mol
LogP1.30
Rot. Bonds11

About (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68938887) has the molecular formula C16H25F3N2O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68938887
Molecular FormulaC16H25F3N2O5S2
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C16H25F3N2O5S2/c1-28(25,26)10-14(23)21(11-5-2-3-6-11)12(15(20)24)7-4-8-27-9-13(22)16(17,18)19/h11-12H,2-10H2,1H3,(H2,20,24)/t12-/m0/s1
InChIKeyUJVQMEICASMLKQ-LBPRGKRZSA-N
XLogP1.30
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68938885
(2S)-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87629021
(2S)-2-amino-N-(2-methylsulfonylacetyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87629022
(2S)-2-[(2-methylsulfonylacetyl)-(2-piperidin-1-ylethyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 90916921
(2S)-2-[acetyl(cyclopentyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 91265611
(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 91278326
(2S)-2-[(2-methylsulfonylacetyl)amino]-N-(2-piperidin-1-ium-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetate
CID 145733135
(2S)-2-acetamido-N-cyclopentyl-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 145733139
1-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56012651
(2S)-2-[(2-methylsulfonylacetyl)amino]-N-(2-piperidin-1-ylethyl)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 145733136

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68938887) is (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CS(=O)(=O)CC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is UJVQMEICASMLKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25F3N2O5S2/c1-28(25,26)10-14(23)21(11-5-2-3-6-11)12(15(20)24)7-4-8-27-9-13(22)16(17,18)19/h11-12H,2-10H2,1H3,(H2,20,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 446.51 g/mol, XLogP of 1.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68938887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).