2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid

C11H19F3N4O5S3 — CID 138708232

IUPAC2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)CS.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N4O3S3.C2HF3O2/c10-4(1-17)8(15)13-6(3-19)9(16)12-5(2-18)7(11)14;3-2(4,5)1(6)7/h4-6,17-19H,1-3,10H2,(H2,11,14)(H,12,16)(H,13,15);(H,6,7)
InChIKeyPTHKOLQCHKVHFI-UHFFFAOYSA-N
MW440.49 g/mol
LogP-1.81
Rot. Bonds8

About 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid

2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 138708232) has the molecular formula C11H19F3N4O5S3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID138708232
Molecular FormulaC11H19F3N4O5S3
Molecular Weight440.49 g/mol
Exact Mass440.05
IUPAC Name2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)CS.O=C(O)C(F)(F)F
InChIInChI=1S/C9H18N4O3S3.C2HF3O2/c10-4(1-17)8(15)13-6(3-19)9(16)12-5(2-18)7(11)14;3-2(4,5)1(6)7/h4-6,17-19H,1-3,10H2,(H2,11,14)(H,12,16)(H,13,15);(H,6,7)
InChIKeyPTHKOLQCHKVHFI-UHFFFAOYSA-N
XLogP-1.81
TPSA164.61 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 5-1.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid (CID 138708232) is 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid is NC(=O)C(CS)NC(=O)C(CS)NC(=O)C(N)CS.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PTHKOLQCHKVHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3S3.C2HF3O2/c10-4(1-17)8(15)13-6(3-19)9(16)12-5(2-18)7(11)14;3-2(4,5)1(6)7/h4-6,17-19H,1-3,10H2,(H2,11,14)(H,12,16)(H,13,15);(H,6,7).
What are the key properties of 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid?
2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 440.49 g/mol, XLogP of -1.81, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-sulfanylpropan-2-yl]-3-sulfanylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138708232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).