(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).