3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide

C31H33N3O3 — CID 11785236

IUPAC3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C31H33N3O3/c1-3-4-16-34(2)31(37)25-19-23(27-12-8-14-29-28(27)13-9-15-32-29)18-24(20-25)30(36)33-26(21-35)17-22-10-6-5-7-11-22/h5-15,18-20,26,35H,3-4,16-17,21H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyNIXSUHXTTVNOHJ-SANMLTNESA-N
MW495.62 g/mol
LogP5.11
Rot. Bonds10

About 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide

3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide (PubChem CID 11785236) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide
PubChem CID11785236
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide
SMILESCCCCN(C)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2cccc3ncccc23)c1
InChIInChI=1S/C31H33N3O3/c1-3-4-16-34(2)31(37)25-19-23(27-12-8-14-29-28(27)13-9-15-32-29)18-24(20-25)30(36)33-26(21-35)17-22-10-6-5-7-11-22/h5-15,18-20,26,35H,3-4,16-17,21H2,1-2H3,(H,33,36)/t26-/m0/s1
InChIKeyNIXSUHXTTVNOHJ-SANMLTNESA-N
XLogP5.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
1-N-[(2S)-2-aminohexyl]-3-N-butyl-5-(2-cyanophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 143077551
5-(2-cyanophenyl)-3-N-methyl-1-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-3-N-propylbenzene-1,3-dicarboxamide
CID 11157502
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpyridine-4-carboxamide
CID 107861142
4-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]quinoline-3-carboxamide
CID 44590732
3,5-dihydroxy-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861182
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-6-methylpyridine-3-carboxamide
CID 102673588
2,6-dichloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673888
3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;bis(5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide);3-(cyclopropylmethoxy)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]benzamide;1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-1-phenylheptan-2-yl]-5-[methyl(methylperoxysulfanyl)amino]benzene-1,3-dicarboxamide
CID 159472048
N-(1-hydroxy-3-phenylpropan-2-yl)pyridine-2-carboxamide
CID 55169382
2-hydroxy-N-(1-hydroxy-3-phenylpropan-2-yl)-6-oxo-1H-pyridine-4-carboxamide
CID 63261027

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide (CID 11785236) is 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide is CCCCN(C)C(=O)c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(-c2cccc3ncccc23)c1.
What is the InChIKey of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide?
The InChIKey is NIXSUHXTTVNOHJ-SANMLTNESA-N. The full InChI is InChI=1S/C31H33N3O3/c1-3-4-16-34(2)31(37)25-19-23(27-12-8-14-29-28(27)13-9-15-32-29)18-24(20-25)30(36)33-26(21-35)17-22-10-6-5-7-11-22/h5-15,18-20,26,35H,3-4,16-17,21H2,1-2H3,(H,33,36)/t26-/m0/s1.
What are the key properties of 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide?
3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide has a molecular weight of 495.62 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 11785236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).