(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C27H24N4O4 — CID 53304053

IUPAC(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2cc(-c3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)ccc2C1=O
InChIInChI=1S/C27H24N4O4/c1-16(2)24(26(33)34)31-15-20-13-19(7-12-23(20)25(31)32)18-5-10-22(11-6-18)30-27(35)29-21-8-3-17(14-28)4-9-21/h3-13,16,24H,15H2,1-2H3,(H,33,34)(H2,29,30,35)/t24-/m0/s1
InChIKeyPOVUNJYUESXMNC-DEOSSOPVSA-N
MW468.51 g/mol
LogP4.93
Rot. Bonds6

About (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 53304053) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID53304053
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1Cc2cc(-c3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)ccc2C1=O
InChIInChI=1S/C27H24N4O4/c1-16(2)24(26(33)34)31-15-20-13-19(7-12-23(20)25(31)32)18-5-10-22(11-6-18)30-27(35)29-21-8-3-17(14-28)4-9-21/h3-13,16,24H,15H2,1-2H3,(H,33,34)(H2,29,30,35)/t24-/m0/s1
InChIKeyPOVUNJYUESXMNC-DEOSSOPVSA-N
XLogP4.93
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[6-[4-[(3-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731508
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
methyl 2-[6-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123160653
(2S,3R)-3-hydroxy-2-[3-oxo-6-[4-(2-phenylethynyl)phenyl]-1H-isoindol-2-yl]butanoic acid
CID 58412798
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
methyl (2S)-3-methyl-2-[6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731517
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
(2S)-2-[5-[4-[(4-ethylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306030
methyl (2S)-2-[5-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731456
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307857
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 53304053) is (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1Cc2cc(-c3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3)ccc2C1=O.
What is the InChIKey of (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is POVUNJYUESXMNC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-16(2)24(26(33)34)31-15-20-13-19(7-12-23(20)25(31)32)18-5-10-22(11-6-18)30-27(35)29-21-8-3-17(14-28)4-9-21/h3-13,16,24H,15H2,1-2H3,(H,33,34)(H2,29,30,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
(2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 468.51 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[4-[(4-cyanophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 53304053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).