tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate

C33H34F4N2O4 — CID 123392594

IUPACtert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CCC(=O)OC(C)(C)C)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C33H34F4N2O4/c1-20(33(35,36)37)29(30(41)38-24-8-5-7-21(17-24)13-16-28(40)43-32(2,3)4)23-14-11-22(12-15-23)18-39-19-26-25(31(39)42)9-6-10-27(26)34/h5-12,14-15,17,19-20,29,42H,13,16,18H2,1-4H3,(H,38,41)/t20-,29+/m0/s1
InChIKeyLZPJWJXDTMXJFO-AFJIDDCJSA-N
MW598.64 g/mol
LogP7.73
Rot. Bonds9

About tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate

tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate (PubChem CID 123392594) has the molecular formula C33H34F4N2O4 and a molecular weight of 598.64 g/mol. Its IUPAC name is tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate
PubChem CID123392594
Molecular FormulaC33H34F4N2O4
Molecular Weight598.64 g/mol
Exact Mass598.25
IUPAC Nametert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CCC(=O)OC(C)(C)C)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C33H34F4N2O4/c1-20(33(35,36)37)29(30(41)38-24-8-5-7-21(17-24)13-16-28(40)43-32(2,3)4)23-14-11-22(12-15-23)18-39-19-26-25(31(39)42)9-6-10-27(26)34/h5-12,14-15,17,19-20,29,42H,13,16,18H2,1-4H3,(H,38,41)/t20-,29+/m0/s1
InChIKeyLZPJWJXDTMXJFO-AFJIDDCJSA-N
XLogP7.73
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate (CID 123392594) is tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate is C[C@@H]([C@@H](C(=O)Nc1cccc(CCC(=O)OC(C)(C)C)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate?
The InChIKey is LZPJWJXDTMXJFO-AFJIDDCJSA-N. The full InChI is InChI=1S/C33H34F4N2O4/c1-20(33(35,36)37)29(30(41)38-24-8-5-7-21(17-24)13-16-28(40)43-32(2,3)4)23-14-11-22(12-15-23)18-39-19-26-25(31(39)42)9-6-10-27(26)34/h5-12,14-15,17,19-20,29,42H,13,16,18H2,1-4H3,(H,38,41)/t20-,29+/m0/s1.
What are the key properties of tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate?
tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate has a molecular weight of 598.64 g/mol, XLogP of 7.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 123392594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).