N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide

C19H38N6O4S2 — CID 87759704

IUPACN,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide
SMILESCN(C)CCCNC(=O)C(CS)NC(=O)CC(=O)NC(CS)C(=O)NCCCN(C)C
InChIInChI=1S/C19H38N6O4S2/c1-24(2)9-5-7-20-18(28)14(12-30)22-16(26)11-17(27)23-15(13-31)19(29)21-8-6-10-25(3)4/h14-15,30-31H,5-13H2,1-4H3,(H,20,28)(H,21,29)(H,22,26)(H,23,27)
InChIKeyFHLIVFXJYLQBNT-UHFFFAOYSA-N
MW478.69 g/mol
LogP-1.66
Rot. Bonds16

About N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide

N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide (PubChem CID 87759704) has the molecular formula C19H38N6O4S2 and a molecular weight of 478.69 g/mol. Its IUPAC name is N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide
PubChem CID87759704
Molecular FormulaC19H38N6O4S2
Molecular Weight478.69 g/mol
Exact Mass478.24
IUPAC NameN,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide
SMILESCN(C)CCCNC(=O)C(CS)NC(=O)CC(=O)NC(CS)C(=O)NCCCN(C)C
InChIInChI=1S/C19H38N6O4S2/c1-24(2)9-5-7-20-18(28)14(12-30)22-16(26)11-17(27)23-15(13-31)19(29)21-8-6-10-25(3)4/h14-15,30-31H,5-13H2,1-4H3,(H,20,28)(H,21,29)(H,22,26)(H,23,27)
InChIKeyFHLIVFXJYLQBNT-UHFFFAOYSA-N
XLogP-1.66
TPSA122.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.69
LogP ≤ 5-1.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
2-acetamido-N-[4-[methyl(propan-2-yl)amino]butyl]-3-sulfanylpropanamide
CID 107769401
N-[3-(dimethylamino)propyl]-2,2-difluoroacetamide
CID 103600605
3-chloro-N-[3-(dimethylamino)propyl]-2-methylpropanamide
CID 62729377
2-acetamido-N,N'-bis[3-(dimethylamino)propyl]propanediamide
CID 91693980
2-[[3-[[2-amino-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]-4-[3-(dimethylamino)propylamino]-4-oxobutanoyl]amino]butanedioic acid
CID 16755677
(2S)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 61190739
(2R)-2-[3-(dimethylamino)propylcarbamoylamino]-3-hydroxypropanoic acid
CID 80757649
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
N'-[3-(dimethylamino)propyl]-N-ethyloxamide
CID 45000040

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide?
The IUPAC name of N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide (CID 87759704) is N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide.
What is the SMILES notation for N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide?
The canonical SMILES for N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide is CN(C)CCCNC(=O)C(CS)NC(=O)CC(=O)NC(CS)C(=O)NCCCN(C)C.
What is the InChIKey of N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide?
The InChIKey is FHLIVFXJYLQBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O4S2/c1-24(2)9-5-7-20-18(28)14(12-30)22-16(26)11-17(27)23-15(13-31)19(29)21-8-6-10-25(3)4/h14-15,30-31H,5-13H2,1-4H3,(H,20,28)(H,21,29)(H,22,26)(H,23,27).
What are the key properties of N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide?
N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide has a molecular weight of 478.69 g/mol, XLogP of -1.66, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[1-[3-(dimethylamino)propylamino]-1-oxo-3-sulfanylpropan-2-yl]propanediamide is sourced from PubChem (CID 87759704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).