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

C17H34N4O5S2 — CID 59156902

IUPAC2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCNC(CCCCNC(=O)COCCOCCNC(=O)CCSSC)C(N)=O
InChIInChI=1S/C17H34N4O5S2/c1-19-14(17(18)24)5-3-4-7-20-16(23)13-26-11-10-25-9-8-21-15(22)6-12-28-27-2/h14,19H,3-13H2,1-2H3,(H2,18,24)(H,20,23)(H,21,22)
InChIKeyXBLQWNNSLCQMLL-UHFFFAOYSA-N
MW438.62 g/mol
LogP-0.10
Rot. Bonds19

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

2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 59156902) has the molecular formula C17H34N4O5S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID59156902
Molecular FormulaC17H34N4O5S2
Molecular Weight438.62 g/mol
Exact Mass438.20
IUPAC Name2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCNC(CCCCNC(=O)COCCOCCNC(=O)CCSSC)C(N)=O
InChIInChI=1S/C17H34N4O5S2/c1-19-14(17(18)24)5-3-4-7-20-16(23)13-26-11-10-25-9-8-21-15(22)6-12-28-27-2/h14,19H,3-13H2,1-2H3,(H2,18,24)(H,20,23)(H,21,22)
InChIKeyXBLQWNNSLCQMLL-UHFFFAOYSA-N
XLogP-0.10
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
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 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 59156902) is 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is CNC(CCCCNC(=O)COCCOCCNC(=O)CCSSC)C(N)=O.
What is the InChIKey of 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is XBLQWNNSLCQMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O5S2/c1-19-14(17(18)24)5-3-4-7-20-16(23)13-26-11-10-25-9-8-21-15(22)6-12-28-27-2/h14,19H,3-13H2,1-2H3,(H2,18,24)(H,20,23)(H,21,22).
What are the key properties of 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide?
2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 438.62 g/mol, XLogP of -0.10, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-[[2-[2-[2-[3-(methyldisulfanyl)propanoylamino]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 59156902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).