N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

C24H28N4O4 — CID 140562743

IUPACN-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILESCC(C)(C)c1ccc(N2CCO[C@H](C(O)C(=O)Nc3ccc(C#N)c(CN)c3)C2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)17-5-8-19(9-6-17)28-10-11-32-21(23(28)31)20(29)22(30)27-18-7-4-15(13-25)16(12-18)14-26/h4-9,12,20-21,29H,10-11,14,26H2,1-3H3,(H,27,30)/t20?,21-/m1/s1
InChIKeyXXQVYYPITDFOOX-BPGUCPLFSA-N
MW436.51 g/mol
LogP2.05
Rot. Bonds5

About N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide

N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (PubChem CID 140562743) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
PubChem CID140562743
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC NameN-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
SMILESCC(C)(C)c1ccc(N2CCO[C@H](C(O)C(=O)Nc3ccc(C#N)c(CN)c3)C2=O)cc1
InChIInChI=1S/C24H28N4O4/c1-24(2,3)17-5-8-19(9-6-17)28-10-11-32-21(23(28)31)20(29)22(30)27-18-7-4-15(13-25)16(12-18)14-26/h4-9,12,20-21,29H,10-11,14,26H2,1-3H3,(H,27,30)/t20?,21-/m1/s1
InChIKeyXXQVYYPITDFOOX-BPGUCPLFSA-N
XLogP2.05
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[3-(aminomethyl)-4-cyanophenyl]-2-hydroxy-2-[(2R)-4-[2-(3-methoxy-3-methylbutoxy)phenyl]-3-oxomorpholin-2-yl]acetamide;hydrochloride
CID 67032874
(2R)-N-(1-amino-2H-isoindol-5-yl)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 123574337
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46222375
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 67222335
[2-cyano-5-[[(2R)-2-hydroxy-2-[(2R)-3-oxo-4-(2-oxo-1H-quinolin-7-yl)morpholin-2-yl]acetyl]amino]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 67223467
(2R)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-N-[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-hydroxyacetamide
CID 87314869
N-(4-cyanophenyl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]morpholin-2-yl]acetamide
CID 140562888
tert-butyl N-[[2-cyano-5-[[(2R)-2-[(2R)-4-[3-(cyclopropylmethyl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67033162
(2R)-N-(4-carbamimidoylphenyl)-2-[(2R)-4-[4-(ethylamino)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58181485
(2R)-N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 58182102
tert-butyl N-[[2-cyano-5-[[2-hydroxy-2-[4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetyl]amino]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123809182
tert-butyl N-[[5-[[2-[4-[3-carbamoyl-2-(difluoromethoxy)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetyl]amino]-2-cyanophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67222124

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The IUPAC name of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide (CID 140562743) is N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is CC(C)(C)c1ccc(N2CCO[C@H](C(O)C(=O)Nc3ccc(C#N)c(CN)c3)C2=O)cc1.
What is the InChIKey of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
The InChIKey is XXQVYYPITDFOOX-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-24(2,3)17-5-8-19(9-6-17)28-10-11-32-21(23(28)31)20(29)22(30)27-18-7-4-15(13-25)16(12-18)14-26/h4-9,12,20-21,29H,10-11,14,26H2,1-3H3,(H,27,30)/t20?,21-/m1/s1.
What are the key properties of N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide?
N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide has a molecular weight of 436.51 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4-cyanophenyl]-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide is sourced from PubChem (CID 140562743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).