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

C35H37F3N2O4 — CID 123289663

IUPACtert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C35H37F3N2O4/c1-22(35(36,37)38)29(25-14-12-23(13-15-25)20-40-21-26-9-5-6-11-28(26)31(40)42)30(41)39-27-10-7-8-24(18-27)19-34(16-17-34)32(43)44-33(2,3)4/h5-15,18,21-22,29,42H,16-17,19-20H2,1-4H3,(H,39,41)/t22-,29+/m1/s1
InChIKeyVZOOONBVKQTUGP-MNNSJKJDSA-N
MW606.69 g/mol
LogP7.98
Rot. Bonds9

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

tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 123289663) has the molecular formula C35H37F3N2O4 and a molecular weight of 606.69 g/mol. Its IUPAC name is tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID123289663
Molecular FormulaC35H37F3N2O4
Molecular Weight606.69 g/mol
Exact Mass606.27
IUPAC Nametert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
SMILESC[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C35H37F3N2O4/c1-22(35(36,37)38)29(25-14-12-23(13-15-25)20-40-21-26-9-5-6-11-28(26)31(40)42)30(41)39-27-10-7-8-24(18-27)19-34(16-17-34)32(43)44-33(2,3)4/h5-15,18,21-22,29,42H,16-17,19-20H2,1-4H3,(H,39,41)/t22-,29+/m1/s1
InChIKeyVZOOONBVKQTUGP-MNNSJKJDSA-N
XLogP7.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate 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 tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate (CID 123289663) is tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is C[C@H]([C@H](C(=O)Nc1cccc(CC2(C(=O)OC(C)(C)C)CC2)c1)c1ccc(Cn2cc3ccccc3c2O)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is VZOOONBVKQTUGP-MNNSJKJDSA-N. The full InChI is InChI=1S/C35H37F3N2O4/c1-22(35(36,37)38)29(25-14-12-23(13-15-25)20-40-21-26-9-5-6-11-28(26)31(40)42)30(41)39-27-10-7-8-24(18-27)19-34(16-17-34)32(43)44-33(2,3)4/h5-15,18,21-22,29,42H,16-17,19-20H2,1-4H3,(H,39,41)/t22-,29+/m1/s1.
What are the key properties of tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate?
tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[3-[[(2S,3R)-4,4,4-trifluoro-2-[4-[(1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123289663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).