(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C22H23F3N2O4S2 — CID 68939366

IUPAC(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCC(=O)c1cccc(N(C(=O)Cc2ccsc2)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O)c1
InChIInChI=1S/C22H23F3N2O4S2/c1-14(28)16-4-2-5-17(11-16)27(20(30)10-15-7-9-33-12-15)18(21(26)31)6-3-8-32-13-19(29)22(23,24)25/h2,4-5,7,9,11-12,18H,3,6,8,10,13H2,1H3,(H2,26,31)/t18-/m0/s1
InChIKeyRGSPSWBKKIWWTC-SFHVURJKSA-N
MW500.56 g/mol
LogP4.03
Rot. Bonds12

About (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68939366) has the molecular formula C22H23F3N2O4S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68939366
Molecular FormulaC22H23F3N2O4S2
Molecular Weight500.56 g/mol
Exact Mass500.11
IUPAC Name(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESCC(=O)c1cccc(N(C(=O)Cc2ccsc2)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O)c1
InChIInChI=1S/C22H23F3N2O4S2/c1-14(28)16-4-2-5-17(11-16)27(20(30)10-15-7-9-33-12-15)18(21(26)31)6-3-8-32-13-19(29)22(23,24)25/h2,4-5,7,9,11-12,18H,3,6,8,10,13H2,1H3,(H2,26,31)/t18-/m0/s1
InChIKeyRGSPSWBKKIWWTC-SFHVURJKSA-N
XLogP4.03
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68939366) is (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is CC(=O)c1cccc(N(C(=O)Cc2ccsc2)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O)c1.
What is the InChIKey of (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is RGSPSWBKKIWWTC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F3N2O4S2/c1-14(28)16-4-2-5-17(11-16)27(20(30)10-15-7-9-33-12-15)18(21(26)31)6-3-8-32-13-19(29)22(23,24)25/h2,4-5,7,9,11-12,18H,3,6,8,10,13H2,1H3,(H2,26,31)/t18-/m0/s1.
What are the key properties of (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 500.56 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetyl-N-(2-thiophen-3-ylacetyl)anilino)-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68939366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).