methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate

C26H32FN3O5 — CID 90868061

IUPACmethyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate
SMILESCOC(=O)C(Nc1cc2c(O)[nH]cc2cc1F)c1ccc([C@@H](C)CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C26H32FN3O5/c1-14-9-16(7-8-18(14)15(2)12-29-25(33)35-26(3,4)5)22(24(32)34-6)30-21-11-19-17(10-20(21)27)13-28-23(19)31/h7-11,13,15,22,28,30-31H,12H2,1-6H3,(H,29,33)/t15-,22?/m0/s1
InChIKeyOJWXYKXLQHKATA-UEDXYCIISA-N
MW485.56 g/mol
LogP5.28
Rot. Bonds7

About methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate

methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate (PubChem CID 90868061) has the molecular formula C26H32FN3O5 and a molecular weight of 485.56 g/mol. Its IUPAC name is methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate
PubChem CID90868061
Molecular FormulaC26H32FN3O5
Molecular Weight485.56 g/mol
Exact Mass485.23
IUPAC Namemethyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate
SMILESCOC(=O)C(Nc1cc2c(O)[nH]cc2cc1F)c1ccc([C@@H](C)CNC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C26H32FN3O5/c1-14-9-16(7-8-18(14)15(2)12-29-25(33)35-26(3,4)5)22(24(32)34-6)30-21-11-19-17(10-20(21)27)13-28-23(19)31/h7-11,13,15,22,28,30-31H,12H2,1-6H3,(H,29,33)/t15-,22?/m0/s1
InChIKeyOJWXYKXLQHKATA-UEDXYCIISA-N
XLogP5.28
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate?
The IUPAC name of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate (CID 90868061) is methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate is COC(=O)C(Nc1cc2c(O)[nH]cc2cc1F)c1ccc([C@@H](C)CNC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate?
The InChIKey is OJWXYKXLQHKATA-UEDXYCIISA-N. The full InChI is InChI=1S/C26H32FN3O5/c1-14-9-16(7-8-18(14)15(2)12-29-25(33)35-26(3,4)5)22(24(32)34-6)30-21-11-19-17(10-20(21)27)13-28-23(19)31/h7-11,13,15,22,28,30-31H,12H2,1-6H3,(H,29,33)/t15-,22?/m0/s1.
What are the key properties of methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate?
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate has a molecular weight of 485.56 g/mol, XLogP of 5.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate is sourced from PubChem (CID 90868061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).