N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide

C33H58N2O2 — CID 12049932

IUPACN-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H58N2O2/c1-3-5-7-9-11-13-15-17-19-24-28-34-33(37)31(29-30-25-21-20-22-26-30)35-32(36)27-23-18-16-14-12-10-8-6-4-2/h20-22,25-26,31H,3-19,23-24,27-29H2,1-2H3,(H,34,37)(H,35,36)/t31-/m0/s1
InChIKeyRQTRYXKWNDRECO-HKBQPEDESA-N
MW514.84 g/mol
LogP8.67
Rot. Bonds25

About N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide

N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide (PubChem CID 12049932) has the molecular formula C33H58N2O2 and a molecular weight of 514.84 g/mol. Its IUPAC name is N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide.

Molecular Properties

Compound NameN-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
PubChem CID12049932
Molecular FormulaC33H58N2O2
Molecular Weight514.84 g/mol
Exact Mass514.45
IUPAC NameN-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
SMILESCCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCC
InChIInChI=1S/C33H58N2O2/c1-3-5-7-9-11-13-15-17-19-24-28-34-33(37)31(29-30-25-21-20-22-26-30)35-32(36)27-23-18-16-14-12-10-8-6-4-2/h20-22,25-26,31H,3-19,23-24,27-29H2,1-2H3,(H,34,37)(H,35,36)/t31-/m0/s1
InChIKeyRQTRYXKWNDRECO-HKBQPEDESA-N
XLogP8.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
N-[2-[[2-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]heptanamide
CID 176965756
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
CID 160842704
CID 160842704
(2S)-2-(dodecylcarbamoylamino)-N-[6-[[(2S)-2-(dodecylcarbamoylamino)-3-phenylpropanoyl]amino]hexyl]-3-phenylpropanamide
CID 102449042
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide?
The IUPAC name of N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide (CID 12049932) is N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide.
What is the SMILES notation for N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide?
The canonical SMILES for N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide is CCCCCCCCCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCCCCC.
What is the InChIKey of N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide?
The InChIKey is RQTRYXKWNDRECO-HKBQPEDESA-N. The full InChI is InChI=1S/C33H58N2O2/c1-3-5-7-9-11-13-15-17-19-24-28-34-33(37)31(29-30-25-21-20-22-26-30)35-32(36)27-23-18-16-14-12-10-8-6-4-2/h20-22,25-26,31H,3-19,23-24,27-29H2,1-2H3,(H,34,37)(H,35,36)/t31-/m0/s1.
What are the key properties of N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide?
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide has a molecular weight of 514.84 g/mol, XLogP of 8.67, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide is sourced from PubChem (CID 12049932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).