3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide

C7H13N3O3S2 — CID 174474418

IUPAC3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide
SMILESNC(=O)CC(S)C(NC(=O)CS)C(N)=O
InChIInChI=1S/C7H13N3O3S2/c8-4(11)1-3(15)6(7(9)13)10-5(12)2-14/h3,6,14-15H,1-2H2,(H2,8,11)(H2,9,13)(H,10,12)
InChIKeyNQZYPWMACZGXMW-UHFFFAOYSA-N
MW251.33 g/mol
LogP-1.94
Rot. Bonds6

About 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide

3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide (PubChem CID 174474418) has the molecular formula C7H13N3O3S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide.

Molecular Properties

Compound Name3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide
PubChem CID174474418
Molecular FormulaC7H13N3O3S2
Molecular Weight251.33 g/mol
Exact Mass251.04
IUPAC Name3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide
SMILESNC(=O)CC(S)C(NC(=O)CS)C(N)=O
InChIInChI=1S/C7H13N3O3S2/c8-4(11)1-3(15)6(7(9)13)10-5(12)2-14/h3,6,14-15H,1-2H2,(H2,8,11)(H2,9,13)(H,10,12)
InChIKeyNQZYPWMACZGXMW-UHFFFAOYSA-N
XLogP-1.94
TPSA115.28 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-5-amino-5-oxo-3-sulfanylpentanoic acid
CID 139245341
2-[(2-sulfanylacetyl)amino]pentanediamide
CID 172744013
2-acetamido-6-amino-3-sulfanylhexanamide
CID 139245344
3-sulfanylpentanediamide
CID 87903266
N-[3-[[4-amino-4-oxo-2-[(2-sulfanylacetyl)amino]butanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]butanediamide
CID 132943204
(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxo-3-[(2-sulfanylacetyl)amino]butanoic acid
CID 46882697
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
3-methyl-2-(propanoylamino)butanamide
CID 22574980
(2S)-3-methyl-2-(3-methylbutanoylamino)pentanamide
CID 87725663
(3S)-4-amino-3-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 46882770
stibane;2-sulfanylacetamide
CID 174949803
3-methyl-2-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
CID 106347336

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide?
The IUPAC name of 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide (CID 174474418) is 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide.
What is the SMILES notation for 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide?
The canonical SMILES for 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide is NC(=O)CC(S)C(NC(=O)CS)C(N)=O.
What is the InChIKey of 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide?
The InChIKey is NQZYPWMACZGXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S2/c8-4(11)1-3(15)6(7(9)13)10-5(12)2-14/h3,6,14-15H,1-2H2,(H2,8,11)(H2,9,13)(H,10,12).
What are the key properties of 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide?
3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide has a molecular weight of 251.33 g/mol, XLogP of -1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2-[(2-sulfanylacetyl)amino]pentanediamide is sourced from PubChem (CID 174474418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).