(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide

C28H43N7O7 — CID 135573638

IUPAC(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide
SMILESCCCCCCCCC/C=C/C=C/C(=O)NCC(=O)NC1C(O)C(O)C(/N=C2\N=CNC3=NC=NC32)OC1C(O)CO
InChIInChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H,30,31,32,33,35)/b11-10+,13-12+
InChIKeyQPIFLGNKCZJZHC-AQASXUMVSA-N
MW589.69 g/mol
LogP-0.52
Rot. Bonds16

About (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide

(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide (PubChem CID 135573638) has the molecular formula C28H43N7O7 and a molecular weight of 589.69 g/mol. Its IUPAC name is (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide
PubChem CID135573638
Molecular FormulaC28H43N7O7
Molecular Weight589.69 g/mol
Exact Mass589.32
IUPAC Name(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide
SMILESCCCCCCCCC/C=C/C=C/C(=O)NCC(=O)NC1C(O)C(O)C(/N=C2\N=CNC3=NC=NC32)OC1C(O)CO
InChIInChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H,30,31,32,33,35)/b11-10+,13-12+
InChIKeyQPIFLGNKCZJZHC-AQASXUMVSA-N
XLogP-0.52
TPSA209.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.69
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]dodecanamide
CID 135839246
(E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-4,5-dihydroxy-2-methyloxan-3-yl]amino]-2-oxoethyl]-14-methylpentadec-11-enamide
CID 135573619
(E)-N-[2-[[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]tetradec-2-enamide
CID 10674954
(2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide
CID 10731388
(2E,4E)-N-(2-hydroxyethyl)icosa-2,4-dienamide
CID 21158622
(2E,4E,10E)-N-(2-methylpropyl)hexadeca-2,4,10-trienamide
CID 91697623
N-(2-methylbutyl)dodeca-2,4-dienamide
CID 162868762
(2E,4E)-N-[(2R)-2-methylbutyl]deca-2,4-dienamide
CID 38347217
(2E,4E)-N-[3-hydroxy-1-[[(3E,8S,10R)-10-hydroxy-5-(hydroxymethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]dodeca-2,4-dienamide
CID 163072484
5-amino-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol;(2E,11Z)-N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]octadeca-2,11-dienamide;2-[[(2E,11Z)-octadeca-2,11-dienoyl]amino]acetic acid
CID 159555464
N-[2-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-oxoethyl]hexadec-9-enamide
CID 123527153
N-methyltetradeca-2,4-dienamide
CID 123476396

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide (CID 135573638) is (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide is CCCCCCCCC/C=C/C=C/C(=O)NCC(=O)NC1C(O)C(O)C(/N=C2\N=CNC3=NC=NC32)OC1C(O)CO.
What is the InChIKey of (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide?
The InChIKey is QPIFLGNKCZJZHC-AQASXUMVSA-N. The full InChI is InChI=1S/C28H43N7O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(38)29-14-20(39)34-21-23(40)24(41)28(42-25(21)18(37)15-36)35-27-22-26(31-16-30-22)32-17-33-27/h10-13,16-18,21-25,28,36-37,40-41H,2-9,14-15H2,1H3,(H,29,38)(H,34,39)(H,30,31,32,33,35)/b11-10+,13-12+.
What are the key properties of (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide?
(2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide has a molecular weight of 589.69 g/mol, XLogP of -0.52, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[2-[[6-[(Z)-3,5-dihydropurin-6-ylideneamino]-2-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-3-yl]amino]-2-oxoethyl]tetradeca-2,4-dienamide is sourced from PubChem (CID 135573638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).