N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide

C27H32N2O2 — CID 140518662

IUPACN-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H32N2O2/c1-2-3-4-8-15-26(30)29-25(27(31)28-20-21-11-6-5-7-12-21)19-22-16-17-23-13-9-10-14-24(23)18-22/h5-7,9-14,16-18,25H,2-4,8,15,19-20H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyQNEHJSHSZWBHLT-VWLOTQADSA-N
MW416.57 g/mol
LogP5.15
Rot. Bonds11

About N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide

N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide (PubChem CID 140518662) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
PubChem CID140518662
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC NameN-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H32N2O2/c1-2-3-4-8-15-26(30)29-25(27(31)28-20-21-11-6-5-7-12-21)19-22-16-17-23-13-9-10-14-24(23)18-22/h5-7,9-14,16-18,25H,2-4,8,15,19-20H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeyQNEHJSHSZWBHLT-VWLOTQADSA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.15
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-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]nonanoic acid
CID 69486447
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]octanoic acid
CID 69486465
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 59065064
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
(3R)-3-[[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 69487120

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide (CID 140518662) is N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide is CCCCCCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1ccccc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide?
The InChIKey is QNEHJSHSZWBHLT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-2-3-4-8-15-26(30)29-25(27(31)28-20-21-11-6-5-7-12-21)19-22-16-17-23-13-9-10-14-24(23)18-22/h5-7,9-14,16-18,25H,2-4,8,15,19-20H2,1H3,(H,28,31)(H,29,30)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide?
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide has a molecular weight of 416.57 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide is sourced from PubChem (CID 140518662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).