(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

C16H22F3N3O3S — CID 91278326

IUPAC(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESN#CCC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C16H22F3N3O3S/c17-16(18,19)13(23)10-26-9-3-6-12(15(21)25)22(14(24)7-8-20)11-4-1-2-5-11/h11-12H,1-7,9-10H2,(H2,21,25)/t12-/m0/s1
InChIKeyJZICSMXFECELNL-LBPRGKRZSA-N
MW393.43 g/mol
LogP2.17
Rot. Bonds10

About (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide

(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 91278326) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID91278326
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESN#CCC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C16H22F3N3O3S/c17-16(18,19)13(23)10-26-9-3-6-12(15(21)25)22(14(24)7-8-20)11-4-1-2-5-11/h11-12H,1-7,9-10H2,(H2,21,25)/t12-/m0/s1
InChIKeyJZICSMXFECELNL-LBPRGKRZSA-N
XLogP2.17
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
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-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 91278326) is (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is N#CCC(=O)N(C1CCCC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is JZICSMXFECELNL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c17-16(18,19)13(23)10-26-9-3-6-12(15(21)25)22(14(24)7-8-20)11-4-1-2-5-11/h11-12H,1-7,9-10H2,(H2,21,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 393.43 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyanoacetyl)-cyclopentylamino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 91278326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).