(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid

C33H30ClN3O5 — CID 67375926

IUPAC(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid
SMILESCC(C)[C@@](C)(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4Oc4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C33H30ClN3O5/c1-20(2)33(3,31(39)40)37-19-23-10-9-22(17-27(23)30(37)38)21-11-14-25(15-12-21)35-32(41)36-28-16-13-24(34)18-29(28)42-26-7-5-4-6-8-26/h4-18,20H,19H2,1-3H3,(H,39,40)(H2,35,36,41)/t33-/m0/s1
InChIKeyVWUBYOZZNFISMW-XIFFEERXSA-N
MW584.07 g/mol
LogP7.90
Rot. Bonds8

About (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid

(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid (PubChem CID 67375926) has the molecular formula C33H30ClN3O5 and a molecular weight of 584.07 g/mol. Its IUPAC name is (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid
PubChem CID67375926
Molecular FormulaC33H30ClN3O5
Molecular Weight584.07 g/mol
Exact Mass583.19
IUPAC Name(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid
SMILESCC(C)[C@@](C)(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4Oc4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C33H30ClN3O5/c1-20(2)33(3,31(39)40)37-19-23-10-9-22(17-27(23)30(37)38)21-11-14-25(15-12-21)35-32(41)36-28-16-13-24(34)18-29(28)42-26-7-5-4-6-8-26/h4-18,20H,19H2,1-3H3,(H,39,40)(H2,35,36,41)/t33-/m0/s1
InChIKeyVWUBYOZZNFISMW-XIFFEERXSA-N
XLogP7.90
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731450
(2S)-2-[[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73352120
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307027
(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217627
(2R)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217628
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365
4-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 174674220
3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306229
methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid (CID 67375926) is (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid is CC(C)[C@@](C)(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4Oc4ccccc4)cc3)cc2C1=O.
What is the InChIKey of (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid?
The InChIKey is VWUBYOZZNFISMW-XIFFEERXSA-N. The full InChI is InChI=1S/C33H30ClN3O5/c1-20(2)33(3,31(39)40)37-19-23-10-9-22(17-27(23)30(37)38)21-11-14-25(15-12-21)35-32(41)36-28-16-13-24(34)18-29(28)42-26-7-5-4-6-8-26/h4-18,20H,19H2,1-3H3,(H,39,40)(H2,35,36,41)/t33-/m0/s1.
What are the key properties of (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid?
(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid has a molecular weight of 584.07 g/mol, XLogP of 7.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 67375926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).