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

C27H25F2N3O4 — CID 67305419

IUPACmethyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)cc2C1=O
InChIInChI=1S/C27H25F2N3O4/c1-15(2)24(26(34)36-3)32-14-18-5-4-17(10-23(18)25(32)33)16-6-8-21(9-7-16)30-27(35)31-22-12-19(28)11-20(29)13-22/h4-13,15,24H,14H2,1-3H3,(H2,30,31,35)/t24-/m0/s1
InChIKeyLBAZTTQQLJSWIQ-DEOSSOPVSA-N
MW493.51 g/mol
LogP5.43
Rot. Bonds6

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

methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (PubChem CID 67305419) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
PubChem CID67305419
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Namemethyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)cc2C1=O
InChIInChI=1S/C27H25F2N3O4/c1-15(2)24(26(34)36-3)32-14-18-5-4-17(10-23(18)25(32)33)16-6-8-21(9-7-16)30-27(35)31-22-12-19(28)11-20(29)13-22/h4-13,15,24H,14H2,1-3H3,(H2,30,31,35)/t24-/m0/s1
InChIKeyLBAZTTQQLJSWIQ-DEOSSOPVSA-N
XLogP5.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate (CID 67305419) is methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1Cc2ccc(-c3ccc(NC(=O)Nc4cc(F)cc(F)c4)cc3)cc2C1=O.
What is the InChIKey of methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
The InChIKey is LBAZTTQQLJSWIQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-15(2)24(26(34)36-3)32-14-18-5-4-17(10-23(18)25(32)33)16-6-8-21(9-7-16)30-27(35)31-22-12-19(28)11-20(29)13-22/h4-13,15,24H,14H2,1-3H3,(H2,30,31,35)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate?
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate has a molecular weight of 493.51 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate is sourced from PubChem (CID 67305419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).