tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C28H40F3N3O5 — CID 169068097

IUPACtert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(CCC(F)F)N[C@H]1CCCO[C@@H]1Cc1ccc2c(c1F)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C28H40F3N3O5/c1-16(7-11-23(29)30)33-20-6-5-13-38-22(20)14-17-8-9-18-19(25(17)31)15-34(27(18)37)21(26(32)36)10-12-24(35)39-28(2,3)4/h8-9,16,20-23,33H,5-7,10-15H2,1-4H3,(H2,32,36)/t16?,20-,21-,22+/m0/s1
InChIKeyTVLJHDOWXGFPJH-ZLDJGOMFSA-N
MW555.64 g/mol
LogP3.87
Rot. Bonds12

About tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 169068097) has the molecular formula C28H40F3N3O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID169068097
Molecular FormulaC28H40F3N3O5
Molecular Weight555.64 g/mol
Exact Mass555.29
IUPAC Nametert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCC(CCC(F)F)N[C@H]1CCCO[C@@H]1Cc1ccc2c(c1F)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O
InChIInChI=1S/C28H40F3N3O5/c1-16(7-11-23(29)30)33-20-6-5-13-38-22(20)14-17-8-9-18-19(25(17)31)15-34(27(18)37)21(26(32)36)10-12-24(35)39-28(2,3)4/h8-9,16,20-23,33H,5-7,10-15H2,1-4H3,(H2,32,36)/t16?,20-,21-,22+/m0/s1
InChIKeyTVLJHDOWXGFPJH-ZLDJGOMFSA-N
XLogP3.87
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

N-butan-2-yloxan-3-amine;tert-butyl 5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 169190884
tert-butyl (4S)-5-amino-4-(7-iodo-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 164592171
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146547401
tert-butyl 5-amino-4-[6-[2-methyl-5-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177240906
5-amino-4-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoic acid;N-[4-(difluoromethoxy)cyclohexyl]oxan-3-amine
CID 169191048
tert-butyl (4S)-5-amino-4-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 121314608
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[3-(chloromethyl)-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]-5-oxopentanoate
CID 153305154
tert-butyl (4S)-5-amino-4-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 134579626
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-7-prop-2-enoxy-1H-isoindol-2-yl)pentanoate
CID 134579368
7-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-1'-carboxylic acid
CID 170172095
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 169068097) is tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CC(CCC(F)F)N[C@H]1CCCO[C@@H]1Cc1ccc2c(c1F)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is TVLJHDOWXGFPJH-ZLDJGOMFSA-N. The full InChI is InChI=1S/C28H40F3N3O5/c1-16(7-11-23(29)30)33-20-6-5-13-38-22(20)14-17-8-9-18-19(25(17)31)15-34(27(18)37)21(26(32)36)10-12-24(35)39-28(2,3)4/h8-9,16,20-23,33H,5-7,10-15H2,1-4H3,(H2,32,36)/t16?,20-,21-,22+/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 555.64 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-[[(2R,3S)-3-(5,5-difluoropentan-2-ylamino)oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 169068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).