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

C24H28FN3O5 — CID 170649389

IUPACtert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESC[C@@H]1c2c(ccc(-c3cc(CO)ccn3)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C24H28FN3O5/c1-13-20-16(6-5-15(21(20)25)17-11-14(12-29)9-10-27-17)23(32)28(13)18(22(26)31)7-8-19(30)33-24(2,3)4/h5-6,9-11,13,18,29H,7-8,12H2,1-4H3,(H2,26,31)/t13-,18+/m1/s1
InChIKeyVESRUHRECXUOKU-ACJLOTCBSA-N
MW457.50 g/mol
LogP2.87
Rot. Bonds7

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

tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 170649389) has the molecular formula C24H28FN3O5 and a molecular weight of 457.50 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID170649389
Molecular FormulaC24H28FN3O5
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nametert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESC[C@@H]1c2c(ccc(-c3cc(CO)ccn3)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C24H28FN3O5/c1-13-20-16(6-5-15(21(20)25)17-11-14(12-29)9-10-27-17)23(32)28(13)18(22(26)31)7-8-19(30)33-24(2,3)4/h5-6,9-11,13,18,29H,7-8,12H2,1-4H3,(H2,26,31)/t13-,18+/m1/s1
InChIKeyVESRUHRECXUOKU-ACJLOTCBSA-N
XLogP2.87
TPSA122.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-5-amino-4-[(1R)-6-[4-(chloromethyl)-3-fluoro-2-pyridinyl]-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 165403447
tert-butyl (4S)-5-amino-4-(6-bromo-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 165386842
5-amino-4-[7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoic acid
CID 175258296
tert-butyl 5-amino-4-[6-[4,5-dimethyl-6-(methylamino)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 165386859
tert-butyl 5-amino-4-(6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 159945708
tert-butyl (4S)-5-amino-4-[6-(bromomethyl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 177341433
tert-butyl (4S)-5-amino-5-oxo-4-[3-oxo-6-(2-pyridin-3-yloxyethyl)-1H-isoindol-2-yl]pentanoate
CID 134582478
tert-butyl 5-amino-4-[6-(3-bromopropoxy)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 135278418
tert-butyl (4S)-5-amino-5-oxo-4-(3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl)pentanoate
CID 174272915
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 5-amino-4-[6-(5-bromo-1-methylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
CID 171075070
tert-butyl 5-amino-4-(7-bromo-5-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
CID 146547401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 170649389) is tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is C[C@@H]1c2c(ccc(-c3cc(CO)ccn3)c2F)C(=O)N1[C@@H](CCC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is VESRUHRECXUOKU-ACJLOTCBSA-N. The full InChI is InChI=1S/C24H28FN3O5/c1-13-20-16(6-5-15(21(20)25)17-11-14(12-29)9-10-27-17)23(32)28(13)18(22(26)31)7-8-19(30)33-24(2,3)4/h5-6,9-11,13,18,29H,7-8,12H2,1-4H3,(H2,26,31)/t13-,18+/m1/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 457.50 g/mol, XLogP of 2.87, 7 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-[(1R)-7-fluoro-6-[4-(hydroxymethyl)-2-pyridinyl]-1-methyl-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 170649389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).