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

C19H25F3N2O3S2 — CID 68942805

IUPAC(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESO=C(Cc1ccsc1)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCCC1
InChIInChI=1S/C19H25F3N2O3S2/c20-19(21,22)16(25)12-28-8-3-6-15(18(27)23-14-4-1-2-5-14)24-17(26)10-13-7-9-29-11-13/h7,9,11,14-15H,1-6,8,10,12H2,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyVRWIXTOQBXLFNA-HNNXBMFYSA-N
MW450.55 g/mol
LogP3.48
Rot. Bonds11

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

(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (PubChem CID 68942805) has the molecular formula C19H25F3N2O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
PubChem CID68942805
Molecular FormulaC19H25F3N2O3S2
Molecular Weight450.55 g/mol
Exact Mass450.13
IUPAC Name(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
SMILESO=C(Cc1ccsc1)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCCC1
InChIInChI=1S/C19H25F3N2O3S2/c20-19(21,22)16(25)12-28-8-3-6-15(18(27)23-14-4-1-2-5-14)24-17(26)10-13-7-9-29-11-13/h7,9,11,14-15H,1-6,8,10,12H2,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKeyVRWIXTOQBXLFNA-HNNXBMFYSA-N
XLogP3.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.48
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-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide (CID 68942805) is (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is O=C(Cc1ccsc1)N[C@@H](CCCSCC(=O)C(F)(F)F)C(=O)NC1CCCC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
The InChIKey is VRWIXTOQBXLFNA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25F3N2O3S2/c20-19(21,22)16(25)12-28-8-3-6-15(18(27)23-14-4-1-2-5-14)24-17(26)10-13-7-9-29-11-13/h7,9,11,14-15H,1-6,8,10,12H2,(H,23,27)(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide?
(2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide has a molecular weight of 450.55 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide is sourced from PubChem (CID 68942805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).