N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide

C17H27N5O4S2 — CID 23599852

IUPACN-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide
SMILESCC(C(=O)NCCO)C(NC(=O)CCSSc1ccccn1)C(=O)NCCN
InChIInChI=1S/C17H27N5O4S2/c1-12(16(25)21-9-10-23)15(17(26)20-8-6-18)22-13(24)5-11-27-28-14-4-2-3-7-19-14/h2-4,7,12,15,23H,5-6,8-11,18H2,1H3,(H,20,26)(H,21,25)(H,22,24)
InChIKeyDABJUDVCOWMLKR-UHFFFAOYSA-N
MW429.57 g/mol
LogP-0.48
Rot. Bonds13

About N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide

N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide (PubChem CID 23599852) has the molecular formula C17H27N5O4S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide
PubChem CID23599852
Molecular FormulaC17H27N5O4S2
Molecular Weight429.57 g/mol
Exact Mass429.15
IUPAC NameN-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide
SMILESCC(C(=O)NCCO)C(NC(=O)CCSSc1ccccn1)C(=O)NCCN
InChIInChI=1S/C17H27N5O4S2/c1-12(16(25)21-9-10-23)15(17(26)20-8-6-18)22-13(24)5-11-27-28-14-4-2-3-7-19-14/h2-4,7,12,15,23H,5-6,8-11,18H2,1H3,(H,20,26)(H,21,25)(H,22,24)
InChIKeyDABJUDVCOWMLKR-UHFFFAOYSA-N
XLogP-0.48
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide?
The IUPAC name of N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide (CID 23599852) is N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide.
What is the SMILES notation for N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide?
The canonical SMILES for N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide is CC(C(=O)NCCO)C(NC(=O)CCSSc1ccccn1)C(=O)NCCN.
What is the InChIKey of N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide?
The InChIKey is DABJUDVCOWMLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S2/c1-12(16(25)21-9-10-23)15(17(26)20-8-6-18)22-13(24)5-11-27-28-14-4-2-3-7-19-14/h2-4,7,12,15,23H,5-6,8-11,18H2,1H3,(H,20,26)(H,21,25)(H,22,24).
What are the key properties of N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide?
N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide has a molecular weight of 429.57 g/mol, XLogP of -0.48, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-(2-hydroxyethyl)-3-methyl-2-[3-(pyridin-2-yldisulfanyl)propanoylamino]butanediamide is sourced from PubChem (CID 23599852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).