(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid

C23H33FN2O4 — CID 118186529

IUPAC(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1)C(=O)O
InChIInChI=1S/C23H33FN2O4/c1-13(2)10-18(23(29)30)25-14(3)16-6-4-15(5-7-16)11-26-12-17-8-9-19(27)21(24)20(17)22(26)28/h8-9,13-16,18,25,27H,4-7,10-12H2,1-3H3,(H,29,30)/t14?,15?,16?,18-/m1/s1
InChIKeyDLYPXVOCFAEORZ-XKVNHCMESA-N
MW420.53 g/mol
LogP3.77
Rot. Bonds8

About (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid

(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid (PubChem CID 118186529) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid
PubChem CID118186529
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Name(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1)C(=O)O
InChIInChI=1S/C23H33FN2O4/c1-13(2)10-18(23(29)30)25-14(3)16-6-4-15(5-7-16)11-26-12-17-8-9-19(27)21(24)20(17)22(26)28/h8-9,13-16,18,25,27H,4-7,10-12H2,1-3H3,(H,29,30)/t14?,15?,16?,18-/m1/s1
InChIKeyDLYPXVOCFAEORZ-XKVNHCMESA-N
XLogP3.77
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(6-hydroxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517903
2H-Isoindole-2-acetic acid, alpha-(3-amino-3-oxopropyl)-1,3-dihydro-5-hydroxy-1,3-dioxo-
CID 254339
2-(5-Hydroxy-1,3-dihydro-isoindol-2-ylmethyl)-N-(4-phenyl-but-3-enyl)-benzamide
CID 10476003
N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 24967750
N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 68773430
N-tert-butyl-5-hydroxy-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774064
2-(5-hydroxy-3-oxo-1H-isoindol-2-yl)pentanedioic acid
CID 10612680
(2S)-5-amino-2-(5-hydroxy-1,3-dioxoisoindol-2-yl)-5-oxopentanoic acid
CID 38988887
methyl (4S)-1-(3-hydroxybenzyl)-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate
CID 42191451
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]propanoic acid
CID 172466456
7-Fluoro-6-hydroxy-2-((trans-4-(1-morpholinoethyl)cyclohexyl)methyl)isoindolin-1-one
CID 118160979
(3S)-3-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 162418287

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid (CID 118186529) is (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(C)C1CCC(CN2Cc3ccc(O)c(F)c3C2=O)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid?
The InChIKey is DLYPXVOCFAEORZ-XKVNHCMESA-N. The full InChI is InChI=1S/C23H33FN2O4/c1-13(2)10-18(23(29)30)25-14(3)16-6-4-15(5-7-16)11-26-12-17-8-9-19(27)21(24)20(17)22(26)28/h8-9,13-16,18,25,27H,4-7,10-12H2,1-3H3,(H,29,30)/t14?,15?,16?,18-/m1/s1.
What are the key properties of (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid?
(2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid has a molecular weight of 420.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-[4-[(4-fluoro-5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]cyclohexyl]ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 118186529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).