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

C16H25F3N2O5S2 — CID 68938885

IUPAC(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCCC1
InChIInChI=1S/C16H25F3N2O5S2/c1-28(25,26)10-14(23)21-12(15(24)20-11-5-2-3-6-11)7-4-8-27-9-13(22)16(17,18)19/h11-12H,2-10H2,1H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyPWGUMPMUVZSASR-LBPRGKRZSA-N
MW446.51 g/mol
LogP1.22
Rot. Bonds11

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

(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68938885) has the molecular formula C16H25F3N2O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68938885
Molecular FormulaC16H25F3N2O5S2
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCS(=O)(=O)CC(=O)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCCC1
InChIInChI=1S/C16H25F3N2O5S2/c1-28(25,26)10-14(23)21-12(15(24)20-11-5-2-3-6-11)7-4-8-27-9-13(22)16(17,18)19/h11-12H,2-10H2,1H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyPWGUMPMUVZSASR-LBPRGKRZSA-N
XLogP1.22
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-cyclopropyl-3-[[(2R)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
CID 57562090
(2S)-N-acetyl-2-(cyclopentylamino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68934206
(2S)-2-[cyclopentyl-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68938887
N-cyclopropyl-3-[[3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,4,4,4-heptafluorobutylamino)propanoyl]amino]-2-oxopentanamide
CID 73153878
N-cyclopropyl-3-[[(2S)-3-(cyclopropylmethylsulfonyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoyl]amino]-2-oxopentanamide
CID 87380362
(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)amino]-N-cyclopentyl-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 145733115
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68938885) is (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CS(=O)(=O)CC(=O)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is PWGUMPMUVZSASR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25F3N2O5S2/c1-28(25,26)10-14(23)21-12(15(24)20-11-5-2-3-6-11)7-4-8-27-9-13(22)16(17,18)19/h11-12H,2-10H2,1H3,(H,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 446.51 g/mol, XLogP of 1.22, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68938885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).