methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C36H36N2O6S — CID 102168118

IUPACmethyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1cc(C)c2c(c1C)CN(S(=O)(=O)c1ccc(C)cc1)C2)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H36N2O6S/c1-22-13-15-26(16-14-22)45(41,42)38-19-31-23(2)17-25(24(3)32(31)20-38)18-34(35(39)43-4)37-36(40)44-21-33-29-11-7-5-9-27(29)28-10-6-8-12-30(28)33/h5-17,33-34H,18-21H2,1-4H3,(H,37,40)/t34-/m1/s1
InChIKeyXDIBIKFRGYYMCP-UUWRZZSWSA-N
MW624.76 g/mol
LogP5.94
Rot. Bonds8

About methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 102168118) has the molecular formula C36H36N2O6S and a molecular weight of 624.76 g/mol. Its IUPAC name is methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID102168118
Molecular FormulaC36H36N2O6S
Molecular Weight624.76 g/mol
Exact Mass624.23
IUPAC Namemethyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@H](Cc1cc(C)c2c(c1C)CN(S(=O)(=O)c1ccc(C)cc1)C2)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H36N2O6S/c1-22-13-15-26(16-14-22)45(41,42)38-19-31-23(2)17-25(24(3)32(31)20-38)18-34(35(39)43-4)37-36(40)44-21-33-29-11-7-5-9-27(29)28-10-6-8-12-30(28)33/h5-17,33-34H,18-21H2,1-4H3,(H,37,40)/t34-/m1/s1
InChIKeyXDIBIKFRGYYMCP-UUWRZZSWSA-N
XLogP5.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

(2R)-3-[2-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102168128
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-methylsulfonylphenyl)propanoate
CID 91613047
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate
CID 155929265
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]propanoate
CID 155929266
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-(4-methylphenyl)phenyl]propanoic acid
CID 170882616
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-methylphenyl)-3-oxobutan-2-yl]carbamate
CID 118944728

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 102168118) is methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is COC(=O)[C@@H](Cc1cc(C)c2c(c1C)CN(S(=O)(=O)c1ccc(C)cc1)C2)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is XDIBIKFRGYYMCP-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H36N2O6S/c1-22-13-15-26(16-14-22)45(41,42)38-19-31-23(2)17-25(24(3)32(31)20-38)18-34(35(39)43-4)37-36(40)44-21-33-29-11-7-5-9-27(29)28-10-6-8-12-30(28)33/h5-17,33-34H,18-21H2,1-4H3,(H,37,40)/t34-/m1/s1.
What are the key properties of methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 624.76 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 102168118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).