methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate

C33H30ClN3O5 — CID 131731450

IUPACmethyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C33H30ClN3O5/c1-20(2)30(32(39)41-3)37-19-23-10-9-22(17-27(23)31(37)38)21-11-14-25(15-12-21)35-33(40)36-28-18-24(34)13-16-29(28)42-26-7-5-4-6-8-26/h4-18,20,30H,19H2,1-3H3,(H2,35,36,40)/t30-/m0/s1
InChIKeyLFGOKHNIOGPVOP-PMERELPUSA-N
MW584.07 g/mol
LogP7.60
Rot. Bonds8

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

methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 131731450) has the molecular formula C33H30ClN3O5 and a molecular weight of 584.07 g/mol. Its IUPAC name is methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID131731450
Molecular FormulaC33H30ClN3O5
Molecular Weight584.07 g/mol
Exact Mass583.19
IUPAC Namemethyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3)cc2C1=O
InChIInChI=1S/C33H30ClN3O5/c1-20(2)30(32(39)41-3)37-19-23-10-9-22(17-27(23)31(37)38)21-11-14-25(15-12-21)35-33(40)36-28-18-24(34)13-16-29(28)42-26-7-5-4-6-8-26/h4-18,20,30H,19H2,1-3H3,(H2,35,36,40)/t30-/m0/s1
InChIKeyLFGOKHNIOGPVOP-PMERELPUSA-N
XLogP7.60
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[5-(4-benzamidophenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123625862
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
(2S)-2-[5-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dimethylbutanoic acid
CID 67375926
methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306234
methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67306741
3-methyl-2-[3-oxo-5-[4-[(4-phenoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307027
methyl (2S)-2-[5-[4-[(3,4-difluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731475
methyl (2S)-2-[5-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 131731483
methyl (2S)-3-methyl-2-[3-oxo-5-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 53303741
methyl 3-methyl-2-[3-oxo-5-[4-[(2,4,6-trimethylbenzoyl)amino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306477
2-[5-[4-[(2-methoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 131731450) is methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cc(Cl)ccc4Oc4ccccc4)cc3)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is LFGOKHNIOGPVOP-PMERELPUSA-N. The full InChI is InChI=1S/C33H30ClN3O5/c1-20(2)30(32(39)41-3)37-19-23-10-9-22(17-27(23)31(37)38)21-11-14-25(15-12-21)35-33(40)36-28-18-24(34)13-16-29(28)42-26-7-5-4-6-8-26/h4-18,20,30H,19H2,1-3H3,(H2,35,36,40)/t30-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 584.07 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[4-[(5-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 131731450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).