N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide

C37H42N2O2 — CID 57274655

IUPACN-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H](CC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H42N2O2/c1-37(2,3)36(41)38-33(24-29-16-8-4-9-17-29)26-35(40)34(25-30-18-10-5-11-19-30)39(27-31-20-12-6-13-21-31)28-32-22-14-7-15-23-32/h4-23,33-34H,24-28H2,1-3H3,(H,38,41)/t33-,34-/m0/s1
InChIKeyRLWWFCMSTKMLHL-HEVIKAOCSA-N
MW546.76 g/mol
LogP7.03
Rot. Bonds13

About N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide

N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide (PubChem CID 57274655) has the molecular formula C37H42N2O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide
PubChem CID57274655
Molecular FormulaC37H42N2O2
Molecular Weight546.76 g/mol
Exact Mass546.32
IUPAC NameN-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N[C@H](CC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H42N2O2/c1-37(2,3)36(41)38-33(24-29-16-8-4-9-17-29)26-35(40)34(25-30-18-10-5-11-19-30)39(27-31-20-12-6-13-21-31)28-32-22-14-7-15-23-32/h4-23,33-34H,24-28H2,1-3H3,(H,38,41)/t33-,34-/m0/s1
InChIKeyRLWWFCMSTKMLHL-HEVIKAOCSA-N
XLogP7.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-N-[2,2,2-trichloro-1-(dibenzylamino)ethyl]propanamide
CID 2829847
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2,2-dimethylpropanamide
CID 146198443
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpropanamide
CID 15660575
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl chloride;propan-2-one
CID 174435245
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-methyl-2-phenylsulfanylpropanamide
CID 11602612

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide (CID 57274655) is N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N[C@H](CC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is RLWWFCMSTKMLHL-HEVIKAOCSA-N. The full InChI is InChI=1S/C37H42N2O2/c1-37(2,3)36(41)38-33(24-29-16-8-4-9-17-29)26-35(40)34(25-30-18-10-5-11-19-30)39(27-31-20-12-6-13-21-31)28-32-22-14-7-15-23-32/h4-23,33-34H,24-28H2,1-3H3,(H,38,41)/t33-,34-/m0/s1.
What are the key properties of N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide?
N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 546.76 g/mol, XLogP of 7.03, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5S)-5-(dibenzylamino)-4-oxo-1,6-diphenylhexan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 57274655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).