[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate

C28H29F2N3O3 — CID 69320667

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCCc1cccc(CNC[C@@H](OC(=O)C2NC(=O)c3ccccc32)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H29F2N3O3/c1-2-17-6-5-7-18(10-17)15-32-16-25(24(31)13-19-11-20(29)14-21(30)12-19)36-28(35)26-22-8-3-4-9-23(22)27(34)33-26/h3-12,14,24-26,32H,2,13,15-16,31H2,1H3,(H,33,34)/t24-,25+,26?/m0/s1
InChIKeyPXSHLAXIEHJREH-LHJLODMPSA-N
MW493.55 g/mol
LogP3.58
Rot. Bonds10

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 69320667) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID69320667
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCCc1cccc(CNC[C@@H](OC(=O)C2NC(=O)c3ccccc32)[C@@H](N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C28H29F2N3O3/c1-2-17-6-5-7-18(10-17)15-32-16-25(24(31)13-19-11-20(29)14-21(30)12-19)36-28(35)26-22-8-3-4-9-23(22)27(34)33-26/h3-12,14,24-26,32H,2,13,15-16,31H2,1H3,(H,33,34)/t24-,25+,26?/m0/s1
InChIKeyPXSHLAXIEHJREH-LHJLODMPSA-N
XLogP3.58
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 69320667) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate is CCc1cccc(CNC[C@@H](OC(=O)C2NC(=O)c3ccccc32)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is PXSHLAXIEHJREH-LHJLODMPSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-2-17-6-5-7-18(10-17)15-32-16-25(24(31)13-19-11-20(29)14-21(30)12-19)36-28(35)26-22-8-3-4-9-23(22)27(34)33-26/h3-12,14,24-26,32H,2,13,15-16,31H2,1H3,(H,33,34)/t24-,25+,26?/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate has a molecular weight of 493.55 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 69320667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).