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

C15H28N4O5S2 — CID 87761146

IUPACN'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide
SMILESCN(C)C(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)N(C)C
InChIInChI=1S/C15H28N4O5S2/c1-18(2)14(23)10(7-25)12(21)16-5-9(20)6-17-13(22)11(8-26)15(24)19(3)4/h9-11,20,25-26H,5-8H2,1-4H3,(H,16,21)(H,17,22)
InChIKeyAUNURUNEMDKRNF-UHFFFAOYSA-N
MW408.55 g/mol
LogP-2.15
Rot. Bonds10

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

N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide (PubChem CID 87761146) has the molecular formula C15H28N4O5S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide.

Molecular Properties

Compound NameN'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide
PubChem CID87761146
Molecular FormulaC15H28N4O5S2
Molecular Weight408.55 g/mol
Exact Mass408.15
IUPAC NameN'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide
SMILESCN(C)C(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)N(C)C
InChIInChI=1S/C15H28N4O5S2/c1-18(2)14(23)10(7-25)12(21)16-5-9(20)6-17-13(22)11(8-26)15(24)19(3)4/h9-11,20,25-26H,5-8H2,1-4H3,(H,16,21)(H,17,22)
InChIKeyAUNURUNEMDKRNF-UHFFFAOYSA-N
XLogP-2.15
TPSA119.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
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-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide?
The IUPAC name of N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide (CID 87761146) is N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide.
What is the SMILES notation for N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide?
The canonical SMILES for N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide is CN(C)C(=O)C(CS)C(=O)NCC(O)CNC(=O)C(CS)C(=O)N(C)C.
What is the InChIKey of N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide?
The InChIKey is AUNURUNEMDKRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5S2/c1-18(2)14(23)10(7-25)12(21)16-5-9(20)6-17-13(22)11(8-26)15(24)19(3)4/h9-11,20,25-26H,5-8H2,1-4H3,(H,16,21)(H,17,22).
What are the key properties of N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide?
N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide has a molecular weight of 408.55 g/mol, XLogP of -2.15, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[3-(dimethylamino)-3-oxo-2-(sulfanylmethyl)propanoyl]amino]-2-hydroxypropyl]-N,N-dimethyl-2-(sulfanylmethyl)propanediamide is sourced from PubChem (CID 87761146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).