N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide

C14H26N4O6S2 — CID 87760899

IUPACN,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide
SMILESCC(O)CNC(=O)C(CS)NC(=O)C(=O)NC(CS)C(=O)NCC(C)O
InChIInChI=1S/C14H26N4O6S2/c1-7(19)3-15-11(21)9(5-25)17-13(23)14(24)18-10(6-26)12(22)16-4-8(2)20/h7-10,19-20,25-26H,3-6H2,1-2H3,(H,15,21)(H,16,22)(H,17,23)(H,18,24)
InChIKeyJJXXNIWIIMCQGQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP-3.19
Rot. Bonds10

About N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide

N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide (PubChem CID 87760899) has the molecular formula C14H26N4O6S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide
PubChem CID87760899
Molecular FormulaC14H26N4O6S2
Molecular Weight410.52 g/mol
Exact Mass410.13
IUPAC NameN,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide
SMILESCC(O)CNC(=O)C(CS)NC(=O)C(=O)NC(CS)C(=O)NCC(C)O
InChIInChI=1S/C14H26N4O6S2/c1-7(19)3-15-11(21)9(5-25)17-13(23)14(24)18-10(6-26)12(22)16-4-8(2)20/h7-10,19-20,25-26H,3-6H2,1-2H3,(H,15,21)(H,16,22)(H,17,23)(H,18,24)
InChIKeyJJXXNIWIIMCQGQ-UHFFFAOYSA-N
XLogP-3.19
TPSA156.86 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 5-3.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(2-hydroxypropyl)propanamide
CID 43392742
2-ethyl-N-[(2R)-2-hydroxypropyl]butanamide
CID 39236453
4-amino-N-[(2S)-2-hydroxypropyl]-2-methylbutanamide
CID 107221139
4-[[(2R)-2-hydroxypropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 107214713
2-acetamido-N-(2-ethyl-4-hydroxybutyl)-3-sulfanylpropanamide
CID 107769713
(2R)-N-ethyl-2-(ethylamino)-3-sulfanylpropanamide;hydrochloride
CID 88724401
N-[(2S)-2-hydroxypropyl]-2-propylpentanamide
CID 10058650
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
2-acetamido-3-sulfanyl-N-(2,2,3-trimethylbutyl)propanamide
CID 114102273
N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide
CID 87759704
2-acetamido-N-[2-(carbamoylamino)ethyl]-3-sulfanylpropanamide
CID 107769803
2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoic acid
CID 18218245

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide?
The IUPAC name of N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide (CID 87760899) is N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide.
What is the SMILES notation for N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide?
The canonical SMILES for N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide is CC(O)CNC(=O)C(CS)NC(=O)C(=O)NC(CS)C(=O)NCC(C)O.
What is the InChIKey of N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide?
The InChIKey is JJXXNIWIIMCQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O6S2/c1-7(19)3-15-11(21)9(5-25)17-13(23)14(24)18-10(6-26)12(22)16-4-8(2)20/h7-10,19-20,25-26H,3-6H2,1-2H3,(H,15,21)(H,16,22)(H,17,23)(H,18,24).
What are the key properties of N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide?
N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide has a molecular weight of 410.52 g/mol, XLogP of -3.19, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-(2-hydroxypropylamino)-1-oxo-3-sulfanylpropan-2-yl]oxamide is sourced from PubChem (CID 87760899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).