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

C28H29F2N3O3 — CID 91515692

IUPAC[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCCc1cccc(CNCC(OC(=O)[C@@H]2NC(=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-KCIKGWAESA-N
MW493.55 g/mol
LogP3.58
Rot. Bonds10

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

[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate (PubChem CID 91515692) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Name[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
PubChem CID91515692
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC Name[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
SMILESCCc1cccc(CNCC(OC(=O)[C@@H]2NC(=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-KCIKGWAESA-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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Related Compounds

methyl 3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 75525668
methyl (2S)-2-[[(2R,3R)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate
CID 102579246
methyl (2S)-2-[[(2R,3S)-4-(1,3-dioxoisoindol-2-yl)-2,3-difluorobutanoyl]amino]-3-phenylpropanoate
CID 102579247
ethyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]-3-fluoro-3-phenylpropanoate
CID 134853991
ethyl (3S)-6-(1,3-dioxoisoindol-2-yl)-3-[[(1R)-2-ethoxy-2-oxo-1-phenylethyl]amino]-2,2-difluorohexanoate
CID 134945267
methyl (E)-3-oxo-1-(3-(3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-en-1-yl)phenyl)isoindoline-1-carboxylate
CID 176522434
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
Ethyl 2,3-dihydro-3-oxo-1H-isoindole-1-carboxylate
CID 11830559
2-[(4-fluorophenyl)methyl]-3-oxo-N-(oxolan-2-ylmethyl)-1H-isoindole-1-carboxamide
CID 15995227
Ethyl 2-[3-(4-fluorophenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamido]acetate
CID 46277954
methyl (2S,4R)-4-[(2-fluorobenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 126463107

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The IUPAC name of [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate (CID 91515692) is [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate.
What is the SMILES notation for [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The canonical SMILES for [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate is CCc1cccc(CNCC(OC(=O)[C@@H]2NC(=O)c3ccccc32)[C@@H](N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
The InChIKey is PXSHLAXIEHJREH-KCIKGWAESA-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 [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate?
[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-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 [(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 91515692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).