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

C12H21F3N4O3S3 — CID 139292570

IUPAC2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide
SMILESCCN[C@](F)(CS)C(=O)N[C@@](F)(CS)C(=O)NC(F)(CS)C(=O)NC
InChIInChI=1S/C12H21F3N4O3S3/c1-3-17-10(13,4-23)8(21)18-12(15,6-25)9(22)19-11(14,5-24)7(20)16-2/h17,23-25H,3-6H2,1-2H3,(H,16,20)(H,18,21)(H,19,22)/t10-,11?,12+/m1/s1
InChIKeyQVMOFEBHNWVEIR-LWALXPGCSA-N
MW422.52 g/mol
LogP-0.64
Rot. Bonds10

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

2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide (PubChem CID 139292570) has the molecular formula C12H21F3N4O3S3 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide
PubChem CID139292570
Molecular FormulaC12H21F3N4O3S3
Molecular Weight422.52 g/mol
Exact Mass422.07
IUPAC Name2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide
SMILESCCN[C@](F)(CS)C(=O)N[C@@](F)(CS)C(=O)NC(F)(CS)C(=O)NC
InChIInChI=1S/C12H21F3N4O3S3/c1-3-17-10(13,4-23)8(21)18-12(15,6-25)9(22)19-11(14,5-24)7(20)16-2/h17,23-25H,3-6H2,1-2H3,(H,16,20)(H,18,21)(H,19,22)/t10-,11?,12+/m1/s1
InChIKeyQVMOFEBHNWVEIR-LWALXPGCSA-N
XLogP-0.64
TPSA99.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 5-0.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide?
The IUPAC name of 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide (CID 139292570) is 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide is CCN[C@](F)(CS)C(=O)N[C@@](F)(CS)C(=O)NC(F)(CS)C(=O)NC.
What is the InChIKey of 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide?
The InChIKey is QVMOFEBHNWVEIR-LWALXPGCSA-N. The full InChI is InChI=1S/C12H21F3N4O3S3/c1-3-17-10(13,4-23)8(21)18-12(15,6-25)9(22)19-11(14,5-24)7(20)16-2/h17,23-25H,3-6H2,1-2H3,(H,16,20)(H,18,21)(H,19,22)/t10-,11?,12+/m1/s1.
What are the key properties of 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide?
2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide has a molecular weight of 422.52 g/mol, XLogP of -0.64, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2R)-2-(ethylamino)-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-3-sulfanylpropanoyl]amino]-2-fluoro-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 139292570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).