ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate

C18H36N6O5 — CID 20593453

IUPACethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
SMILESCCOC(=O)C(CCCC/N=C(\C)NO)NC(=O)C(N)CCCC/N=C(\C)NO
InChIInChI=1S/C18H36N6O5/c1-4-29-18(26)16(10-6-8-12-21-14(3)24-28)22-17(25)15(19)9-5-7-11-20-13(2)23-27/h15-16,27-28H,4-12,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyCQYZARPJACUSMD-UHFFFAOYSA-N
MW416.52 g/mol
LogP0.50
Rot. Bonds14

About ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate

ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate (PubChem CID 20593453) has the molecular formula C18H36N6O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
PubChem CID20593453
Molecular FormulaC18H36N6O5
Molecular Weight416.52 g/mol
Exact Mass416.27
IUPAC Nameethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
SMILESCCOC(=O)C(CCCC/N=C(\C)NO)NC(=O)C(N)CCCC/N=C(\C)NO
InChIInChI=1S/C18H36N6O5/c1-4-29-18(26)16(10-6-8-12-21-14(3)24-28)22-17(25)15(19)9-5-7-11-20-13(2)23-27/h15-16,27-28H,4-12,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyCQYZARPJACUSMD-UHFFFAOYSA-N
XLogP0.50
TPSA170.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate
CID 59070616
ethyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 20593462
tert-butyl 6-[1-(hydroxyamino)ethylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 91170836
methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 175713382
ethyl 2,6-bis[(2-amino-3-sulfanylpropanoyl)amino]hexanoate
CID 177145589
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-1-oxoheptan-2-yl]amino]-1-oxoheptan-2-yl]heptanamide
CID 59033718
2-amino-N-[1-oxo-1-(propan-2-ylamino)heptan-2-yl]heptanamide
CID 58871564
diethyl (2R)-2-[[(2R)-2-amino-5-methoxy-5-oxopentanoyl]amino]pentanedioate
CID 137495952
[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl] (2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoate
CID 91169024
(2R)-2,6-diamino-N-[(3R)-7-amino-2-oxoheptan-3-yl]hexanamide
CID 178156190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
The IUPAC name of ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate (CID 20593453) is ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate.
What is the SMILES notation for ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
The canonical SMILES for ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate is CCOC(=O)C(CCCC/N=C(\C)NO)NC(=O)C(N)CCCC/N=C(\C)NO.
What is the InChIKey of ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
The InChIKey is CQYZARPJACUSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N6O5/c1-4-29-18(26)16(10-6-8-12-21-14(3)24-28)22-17(25)15(19)9-5-7-11-20-13(2)23-27/h15-16,27-28H,4-12,19H2,1-3H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate?
ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate has a molecular weight of 416.52 g/mol, XLogP of 0.50, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-amino-6-[1-(hydroxyamino)ethylideneamino]hexanoyl]amino]-6-[1-(hydroxyamino)ethylideneamino]hexanoate is sourced from PubChem (CID 20593453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).