[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate

C39H67NO5 — CID 139697909

IUPAC[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
SMILESCCCCCCCCCCCC(CC(=O)NCC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H67NO5/c1-4-5-6-7-8-11-15-18-24-29-36(31-37(41)40-32-39(43)44-33-35-27-22-20-23-28-35)45-38(42)30-25-19-16-13-10-9-12-14-17-21-26-34(2)3/h20,22-23,27-28,34,36H,4-19,21,24-26,29-33H2,1-3H3,(H,40,41)
InChIKeyQVVIPHAYYQIZSU-UHFFFAOYSA-N
MW629.97 g/mol
LogP10.41
Rot. Bonds30

About [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate

[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate (PubChem CID 139697909) has the molecular formula C39H67NO5 and a molecular weight of 629.97 g/mol. Its IUPAC name is [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate.

Molecular Properties

Compound Name[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
PubChem CID139697909
Molecular FormulaC39H67NO5
Molecular Weight629.97 g/mol
Exact Mass629.50
IUPAC Name[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate
SMILESCCCCCCCCCCCC(CC(=O)NCC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCC(C)C
InChIInChI=1S/C39H67NO5/c1-4-5-6-7-8-11-15-18-24-29-36(31-37(41)40-32-39(43)44-33-35-27-22-20-23-28-35)45-38(42)30-25-19-16-13-10-9-12-14-17-21-26-34(2)3/h20,22-23,27-28,34,36H,4-19,21,24-26,29-33H2,1-3H3,(H,40,41)
InChIKeyQVVIPHAYYQIZSU-UHFFFAOYSA-N
XLogP10.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.97
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
benzyl 12-methoxyoctadecanoate
CID 174381311
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
CID 88670315
[1-[(1-hydroxy-3-phenylmethoxypropan-2-yl)amino]-1-oxotetradecan-3-yl] tetradecanoate
CID 22053231
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium
CID 25062310
benzyl heptadecanoate
CID 522569
trimethyl-[(2R)-2-octadecanoyloxy-4-oxo-4-phenylmethoxybutyl]azanium chloride
CID 25062309
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
(2S)-3-hydroxy-2-[[2-[[15-methyl-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]butanoic acid
CID 88723938
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
[(3R)-1-[(4-diphenoxyphosphoryloxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-1-oxotetradecan-3-yl] dodecanoate
CID 67493901

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate?
The IUPAC name of [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate (CID 139697909) is [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate.
What is the SMILES notation for [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate?
The canonical SMILES for [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate is CCCCCCCCCCCC(CC(=O)NCC(=O)OCc1ccccc1)OC(=O)CCCCCCCCCCCCC(C)C.
What is the InChIKey of [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate?
The InChIKey is QVVIPHAYYQIZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H67NO5/c1-4-5-6-7-8-11-15-18-24-29-36(31-37(41)40-32-39(43)44-33-35-27-22-20-23-28-35)45-38(42)30-25-19-16-13-10-9-12-14-17-21-26-34(2)3/h20,22-23,27-28,34,36H,4-19,21,24-26,29-33H2,1-3H3,(H,40,41).
What are the key properties of [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate?
[1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate has a molecular weight of 629.97 g/mol, XLogP of 10.41, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)amino]tetradecan-3-yl] 14-methylpentadecanoate is sourced from PubChem (CID 139697909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).