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(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide

C13H23F3N4O3S3 — CID 139292695

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide
SMILESCCNC(=O)[C@@](F)(CS)NC(=O)[C@@](F)(CS)NC(=O)[C@@](F)(CS)NCC
InChIInChI=1S/C13H23F3N4O3S3/c1-3-17-8(21)12(15,6-25)20-10(23)13(16,7-26)19-9(22)11(14,5-24)18-4-2/h18,24-26H,3-7H2,1-2H3,(H,17,21)(H,19,22)(H,20,23)/t11-,12-,13-/m1/s1
InChIKeyXABIQHOZGUUODP-JHJVBQTASA-N
MW436.55 g/mol
LogP-0.25
Rot. Bonds11

About (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide

(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide (PubChem CID 139292695) has the molecular formula C13H23F3N4O3S3 and a molecular weight of 436.55 g/mol. Its IUPAC name is (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide
PubChem CID139292695
Molecular FormulaC13H23F3N4O3S3
Molecular Weight436.55 g/mol
Exact Mass436.09
IUPAC Name(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide
SMILESCCNC(=O)[C@@](F)(CS)NC(=O)[C@@](F)(CS)NC(=O)[C@@](F)(CS)NCC
InChIInChI=1S/C13H23F3N4O3S3/c1-3-17-8(21)12(15,6-25)20-10(23)13(16,7-26)19-9(22)11(14,5-24)18-4-2/h18,24-26H,3-7H2,1-2H3,(H,17,21)(H,19,22)(H,20,23)/t11-,12-,13-/m1/s1
InChIKeyXABIQHOZGUUODP-JHJVBQTASA-N
XLogP-0.25
TPSA99.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 5-0.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide?
The IUPAC name of (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide (CID 139292695) is (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide?
The canonical SMILES for (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide is CCNC(=O)[C@@](F)(CS)NC(=O)[C@@](F)(CS)NC(=O)[C@@](F)(CS)NCC.
What is the InChIKey of (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide?
The InChIKey is XABIQHOZGUUODP-JHJVBQTASA-N. The full InChI is InChI=1S/C13H23F3N4O3S3/c1-3-17-8(21)12(15,6-25)20-10(23)13(16,7-26)19-9(22)11(14,5-24)18-4-2/h18,24-26H,3-7H2,1-2H3,(H,17,21)(H,19,22)(H,20,23)/t11-,12-,13-/m1/s1.
What are the key properties of (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide?
(2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide has a molecular weight of 436.55 g/mol, XLogP of -0.25, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-ethyl-2-[[(2R)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanamide is sourced from PubChem (CID 139292695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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