N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide

C11H20N4O5S2 — CID 87760592

IUPACN'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide
SMILESNC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(N)=O
InChIInChI=1S/C11H20N4O5S2/c12-8(17)6(3-21)10(19)14-1-5(16)2-15-11(20)7(4-22)9(13)18/h5-7,16,21-22H,1-4H2,(H2,12,17)(H2,13,18)(H,14,19)(H,15,20)
InChIKeyOMGQPTVRRQJBTG-UHFFFAOYSA-N
MW352.44 g/mol
LogP-3.36
Rot. Bonds10

About N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide

N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide (PubChem CID 87760592) has the molecular formula C11H20N4O5S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide
PubChem CID87760592
Molecular FormulaC11H20N4O5S2
Molecular Weight352.44 g/mol
Exact Mass352.09
IUPAC NameN'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide
SMILESNC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(N)=O
InChIInChI=1S/C11H20N4O5S2/c12-8(17)6(3-21)10(19)14-1-5(16)2-15-11(20)7(4-22)9(13)18/h5-7,16,21-22H,1-4H2,(H2,12,17)(H2,13,18)(H,14,19)(H,15,20)
InChIKeyOMGQPTVRRQJBTG-UHFFFAOYSA-N
XLogP-3.36
TPSA164.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 5-3.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
The IUPAC name of N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide (CID 87760592) is N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide.
What is the SMILES notation for N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
The canonical SMILES for N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide is NC(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(N)=O.
What is the InChIKey of N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
The InChIKey is OMGQPTVRRQJBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O5S2/c12-8(17)6(3-21)10(19)14-1-5(16)2-15-11(20)7(4-22)9(13)18/h5-7,16,21-22H,1-4H2,(H2,12,17)(H2,13,18)(H,14,19)(H,15,20).
What are the key properties of N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide?
N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide has a molecular weight of 352.44 g/mol, XLogP of -3.36, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3-amino-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-2-(sulfanylmethyl)propanediamide is sourced from PubChem (CID 87760592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).