2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide

C19H38N4O6S2 — CID 59156894

IUPAC2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCNC(CCCCNC(=O)COCCOCCOCCNC(=O)CCSSC)C(N)=O
InChIInChI=1S/C19H38N4O6S2/c1-21-16(19(20)26)5-3-4-7-22-18(25)15-29-13-12-28-11-10-27-9-8-23-17(24)6-14-31-30-2/h16,21H,3-15H2,1-2H3,(H2,20,26)(H,22,25)(H,23,24)
InChIKeyCXHNHXIYAXDXAM-UHFFFAOYSA-N
MW482.67 g/mol
LogP-0.09
Rot. Bonds22

About 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide

2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 59156894) has the molecular formula C19H38N4O6S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID59156894
Molecular FormulaC19H38N4O6S2
Molecular Weight482.67 g/mol
Exact Mass482.22
IUPAC Name2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCNC(CCCCNC(=O)COCCOCCOCCNC(=O)CCSSC)C(N)=O
InChIInChI=1S/C19H38N4O6S2/c1-21-16(19(20)26)5-3-4-7-22-18(25)15-29-13-12-28-11-10-27-9-8-23-17(24)6-14-31-30-2/h16,21H,3-15H2,1-2H3,(H2,20,26)(H,22,25)(H,23,24)
InChIKeyCXHNHXIYAXDXAM-UHFFFAOYSA-N
XLogP-0.09
TPSA141.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.67
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 59156894) is 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide is CNC(CCCCNC(=O)COCCOCCOCCNC(=O)CCSSC)C(N)=O.
What is the InChIKey of 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is CXHNHXIYAXDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O6S2/c1-21-16(19(20)26)5-3-4-7-22-18(25)15-29-13-12-28-11-10-27-9-8-23-17(24)6-14-31-30-2/h16,21H,3-15H2,1-2H3,(H2,20,26)(H,22,25)(H,23,24).
What are the key properties of 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 482.67 g/mol, XLogP of -0.09, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-[[2-[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 59156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).