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

C16H32N4O5S — CID 59156904

IUPAC2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCNC(CCCCNC(=O)COCCOCCNC(=O)CCS)C(N)=O
InChIInChI=1S/C16H32N4O5S/c1-18-13(16(17)23)4-2-3-6-19-15(22)12-25-10-9-24-8-7-20-14(21)5-11-26/h13,18,26H,2-12H2,1H3,(H2,17,23)(H,19,22)(H,20,21)
InChIKeyLTJUOBGHEUYFFS-UHFFFAOYSA-N
MW392.52 g/mol
LogP-1.18
Rot. Bonds17

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

2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 59156904) has the molecular formula C16H32N4O5S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID59156904
Molecular FormulaC16H32N4O5S
Molecular Weight392.52 g/mol
Exact Mass392.21
IUPAC Name2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCNC(CCCCNC(=O)COCCOCCNC(=O)CCS)C(N)=O
InChIInChI=1S/C16H32N4O5S/c1-18-13(16(17)23)4-2-3-6-19-15(22)12-25-10-9-24-8-7-20-14(21)5-11-26/h13,18,26H,2-12H2,1H3,(H2,17,23)(H,19,22)(H,20,21)
InChIKeyLTJUOBGHEUYFFS-UHFFFAOYSA-N
XLogP-1.18
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide (CID 59156904) is 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide is CNC(CCCCNC(=O)COCCOCCNC(=O)CCS)C(N)=O.
What is the InChIKey of 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is LTJUOBGHEUYFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O5S/c1-18-13(16(17)23)4-2-3-6-19-15(22)12-25-10-9-24-8-7-20-14(21)5-11-26/h13,18,26H,2-12H2,1H3,(H2,17,23)(H,19,22)(H,20,21).
What are the key properties of 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide?
2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 392.52 g/mol, XLogP of -1.18, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-6-[[2-[2-[2-(3-sulfanylpropanoylamino)ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 59156904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).