N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide

C33H58N2O3 — CID 67493683

IUPACN-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide
SMILESC=CCCCCCNCCC[C@H](CO)NC(=O)CC(CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C33H58N2O3/c1-3-5-7-9-10-11-12-13-18-24-32(38-29-30-21-16-15-17-22-30)27-33(37)35-31(28-36)23-20-26-34-25-19-14-8-6-4-2/h4,15-17,21-22,31-32,34,36H,2-3,5-14,18-20,23-29H2,1H3,(H,35,37)/t31-,32?/m1/s1
InChIKeyDZHIOYKWCOQNMR-XGDNGBMYSA-N
MW530.84 g/mol
LogP7.48
Rot. Bonds27

About N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide

N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide (PubChem CID 67493683) has the molecular formula C33H58N2O3 and a molecular weight of 530.84 g/mol. Its IUPAC name is N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide.

Molecular Properties

Compound NameN-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide
PubChem CID67493683
Molecular FormulaC33H58N2O3
Molecular Weight530.84 g/mol
Exact Mass530.44
IUPAC NameN-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide
SMILESC=CCCCCCNCCC[C@H](CO)NC(=O)CC(CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C33H58N2O3/c1-3-5-7-9-10-11-12-13-18-24-32(38-29-30-21-16-15-17-22-30)27-33(37)35-31(28-36)23-20-26-34-25-19-14-8-6-4-2/h4,15-17,21-22,31-32,34,36H,2-3,5-14,18-20,23-29H2,1H3,(H,35,37)/t31-,32?/m1/s1
InChIKeyDZHIOYKWCOQNMR-XGDNGBMYSA-N
XLogP7.48
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(10-hydroxydecyl)-3-phenylmethoxytetradecanamide
CID 161205386
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
(3R)-N-[10-hydroxy-1-(oxan-2-yloxy)decan-2-yl]-3-phenylmethoxytetradecanamide
CID 141044601
[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 142656141
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
(E)-8-phenylmethoxyhexadec-2-en-1-ol
CID 68638312
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
CID 67677034
CID 67677034
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
4-phenylmethoxynonadecan-1-ol
CID 15735676

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide?
The IUPAC name of N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide (CID 67493683) is N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide.
What is the SMILES notation for N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide?
The canonical SMILES for N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide is C=CCCCCCNCCC[C@H](CO)NC(=O)CC(CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide?
The InChIKey is DZHIOYKWCOQNMR-XGDNGBMYSA-N. The full InChI is InChI=1S/C33H58N2O3/c1-3-5-7-9-10-11-12-13-18-24-32(38-29-30-21-16-15-17-22-30)27-33(37)35-31(28-36)23-20-26-34-25-19-14-8-6-4-2/h4,15-17,21-22,31-32,34,36H,2-3,5-14,18-20,23-29H2,1H3,(H,35,37)/t31-,32?/m1/s1.
What are the key properties of N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide?
N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide has a molecular weight of 530.84 g/mol, XLogP of 7.48, 27 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-(hept-6-enylamino)-1-hydroxypentan-2-yl]-3-phenylmethoxytetradecanamide is sourced from PubChem (CID 67493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).