(2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide

C13H26N4O3S2 — CID 46882810

IUPAC(2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C13H26N4O3S2/c1-22-7-5-10(16-11(18)8-21)13(20)17-9(12(15)19)4-2-3-6-14/h9-10,21H,2-8,14H2,1H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1
InChIKeyMYOZLCFHUIZHSH-UWVGGRQHSA-N
MW350.51 g/mol
LogP-0.75
Rot. Bonds12

About (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide (PubChem CID 46882810) has the molecular formula C13H26N4O3S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide
PubChem CID46882810
Molecular FormulaC13H26N4O3S2
Molecular Weight350.51 g/mol
Exact Mass350.14
IUPAC Name(2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C13H26N4O3S2/c1-22-7-5-10(16-11(18)8-21)13(20)17-9(12(15)19)4-2-3-6-14/h9-10,21H,2-8,14H2,1H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1
InChIKeyMYOZLCFHUIZHSH-UWVGGRQHSA-N
XLogP-0.75
TPSA127.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide (CID 46882810) is (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide is CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide?
The InChIKey is MYOZLCFHUIZHSH-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H26N4O3S2/c1-22-7-5-10(16-11(18)8-21)13(20)17-9(12(15)19)4-2-3-6-14/h9-10,21H,2-8,14H2,1H3,(H2,15,19)(H,16,18)(H,17,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide?
(2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide has a molecular weight of 350.51 g/mol, XLogP of -0.75, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 46882810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).