diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate

C18H33N3O6 — CID 160929426

IUPACdiethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate
SMILESCCOC(=O)CCC(CC(=O)CNC(=O)C(N)CCCCN)C(=O)OCC
InChIInChI=1S/C18H33N3O6/c1-3-26-16(23)9-8-13(18(25)27-4-2)11-14(22)12-21-17(24)15(20)7-5-6-10-19/h13,15H,3-12,19-20H2,1-2H3,(H,21,24)
InChIKeyQQSPLAWGBXHHOC-UHFFFAOYSA-N
MW387.48 g/mol
LogP0.04
Rot. Bonds15

About diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate

diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate (PubChem CID 160929426) has the molecular formula C18H33N3O6 and a molecular weight of 387.48 g/mol. Its IUPAC name is diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate
PubChem CID160929426
Molecular FormulaC18H33N3O6
Molecular Weight387.48 g/mol
Exact Mass387.24
IUPAC Namediethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate
SMILESCCOC(=O)CCC(CC(=O)CNC(=O)C(N)CCCCN)C(=O)OCC
InChIInChI=1S/C18H33N3O6/c1-3-26-16(23)9-8-13(18(25)27-4-2)11-14(22)12-21-17(24)15(20)7-5-6-10-19/h13,15H,3-12,19-20H2,1-2H3,(H,21,24)
InChIKeyQQSPLAWGBXHHOC-UHFFFAOYSA-N
XLogP0.04
TPSA150.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxopentanoate
CID 10649088
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
ethyl 4-(2-aminopentanoylamino)butanoate;hydrochloride
CID 119290933
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate?
The IUPAC name of diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate (CID 160929426) is diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate.
What is the SMILES notation for diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate?
The canonical SMILES for diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate is CCOC(=O)CCC(CC(=O)CNC(=O)C(N)CCCCN)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate?
The InChIKey is QQSPLAWGBXHHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O6/c1-3-26-16(23)9-8-13(18(25)27-4-2)11-14(22)12-21-17(24)15(20)7-5-6-10-19/h13,15H,3-12,19-20H2,1-2H3,(H,21,24).
What are the key properties of diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate?
diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate has a molecular weight of 387.48 g/mol, XLogP of 0.04, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-(2,6-diaminohexanoylamino)-2-oxopropyl]pentanedioate is sourced from PubChem (CID 160929426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).