3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid

C25H30N4O5 — CID 122586645

IUPAC3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(NC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H30N4O5/c1-16-13-29(14-17(2)34-16)23-9-6-19(20(15-33-3)11-24(30)31)10-22(23)28-25(32)27-21-7-4-18(12-26)5-8-21/h4-10,16-17,20H,11,13-15H2,1-3H3,(H,30,31)(H2,27,28,32)/t16-,17+,20?
InChIKeyDMZTYJMDDUTLGC-XEWABKELSA-N
MW466.54 g/mol
LogP4.02
Rot. Bonds8

About 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid

3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid (PubChem CID 122586645) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
PubChem CID122586645
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(NC(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H30N4O5/c1-16-13-29(14-17(2)34-16)23-9-6-19(20(15-33-3)11-24(30)31)10-22(23)28-25(32)27-21-7-4-18(12-26)5-8-21/h4-10,16-17,20H,11,13-15H2,1-3H3,(H,30,31)(H2,27,28,32)/t16-,17+,20?
InChIKeyDMZTYJMDDUTLGC-XEWABKELSA-N
XLogP4.02
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid with MolForge

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Related Compounds

3-[3-(4-cyanoanilino)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]butanoic acid
CID 122587085
3-[3-(4-cyanoanilino)-4-[(1S,4S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-methoxybutanoic acid
CID 122586601
3-[4-(2,6-dimethylmorpholin-4-yl)-3-[(4-methylphenyl)carbamoylamino]phenyl]propanoic acid;ethane
CID 145166056
(3S)-3-[3-(4-cyanoanilino)-4-(1-methylpyrazol-4-yl)phenyl]-4-methoxybutanoic acid
CID 146423449
3-[3-(4-cyanoanilino)-4-[(1S)-1-morpholin-4-ylpropyl]phenyl]-4-methoxybutanoic acid
CID 146422383
3-[4-(1,3-benzodioxol-5-yl)-3-(4-cyanoanilino)phenyl]-4-methoxybutanoic acid
CID 146423416
1-(4-cyanophenyl)-3-[2-[ethyl(oxan-4-yl)amino]-5-(1-methoxy-4-oxobutan-2-yl)phenyl]urea
CID 145166094
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
(2S)-N-(4-cyanophenyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 2653628
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-(4-hydroxyphenyl)urea
CID 124618726
3-[4-(3,5-dimethylpiperidin-1-yl)-3-[(4-methylsulfonylphenyl)carbamoylamino]phenyl]-4-methylpentanoic acid
CID 156782465
(3S)-3-[3-(4-cyano-3-fluoroanilino)-4-(3-ethylmorpholin-4-yl)phenyl]-4-methoxybutanoic acid
CID 122587105

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid (CID 122586645) is 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(NC(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid?
The InChIKey is DMZTYJMDDUTLGC-XEWABKELSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-16-13-29(14-17(2)34-16)23-9-6-19(20(15-33-3)11-24(30)31)10-22(23)28-25(32)27-21-7-4-18(12-26)5-8-21/h4-10,16-17,20H,11,13-15H2,1-3H3,(H,30,31)(H2,27,28,32)/t16-,17+,20?.
What are the key properties of 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid?
3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid has a molecular weight of 466.54 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-cyanophenyl)carbamoylamino]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122586645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).