benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate

C35H47FN2O6 — CID 143131288

IUPACbenzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate
SMILESCC(C)/C(=C(/N=C/c1ccc(F)cc1)C(=O)OCc1ccccc1)N(C)CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H47FN2O6/c1-24(2)32(38(8)19-18-28-20-29(43-35(6,7)42-28)21-30(39)44-34(3,4)5)31(37-22-25-14-16-27(36)17-15-25)33(40)41-23-26-12-10-9-11-13-26/h9-17,22,24,28-29H,18-21,23H2,1-8H3/b32-31-,37-22+
InChIKeyJIGAFFCEYXKZRF-ZUNGABMZSA-N
MW610.77 g/mol
LogP6.82
Rot. Bonds12

About benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate

benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate (PubChem CID 143131288) has the molecular formula C35H47FN2O6 and a molecular weight of 610.77 g/mol. Its IUPAC name is benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate
PubChem CID143131288
Molecular FormulaC35H47FN2O6
Molecular Weight610.77 g/mol
Exact Mass610.34
IUPAC Namebenzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate
SMILESCC(C)/C(=C(/N=C/c1ccc(F)cc1)C(=O)OCc1ccccc1)N(C)CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C35H47FN2O6/c1-24(2)32(38(8)19-18-28-20-29(43-35(6,7)42-28)21-30(39)44-34(3,4)5)31(37-22-25-14-16-27(36)17-15-25)33(40)41-23-26-12-10-9-11-13-26/h9-17,22,24,28-29H,18-21,23H2,1-8H3/b32-31-,37-22+
InChIKeyJIGAFFCEYXKZRF-ZUNGABMZSA-N
XLogP6.82
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

2-[acetyl-[2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]amino]-2-(4-fluorophenyl)acetic acid
CID 58773098
benzyl 2-[2-[(4R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylamino]-3-methylbutanoate
CID 142999217
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
tert-butyl 2-[(4R,6R)-6-[2-[iodo(phosphanyl)amino]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 143797406
tert-butyl 2-[(4R,6R)-6-[2-[4-[2-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[2-[4-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]acetyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;methanol
CID 161343046
tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 58773072
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
tert-butyl 2-[(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 94047505

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate?
The IUPAC name of benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate (CID 143131288) is benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate.
What is the SMILES notation for benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate?
The canonical SMILES for benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate is CC(C)/C(=C(/N=C/c1ccc(F)cc1)C(=O)OCc1ccccc1)N(C)CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate?
The InChIKey is JIGAFFCEYXKZRF-ZUNGABMZSA-N. The full InChI is InChI=1S/C35H47FN2O6/c1-24(2)32(38(8)19-18-28-20-29(43-35(6,7)42-28)21-30(39)44-34(3,4)5)31(37-22-25-14-16-27(36)17-15-25)33(40)41-23-26-12-10-9-11-13-26/h9-17,22,24,28-29H,18-21,23H2,1-8H3/b32-31-,37-22+.
What are the key properties of benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate?
benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate has a molecular weight of 610.77 g/mol, XLogP of 6.82, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl-methylamino]-2-[(4-fluorophenyl)methylideneamino]-4-methylpent-2-enoate is sourced from PubChem (CID 143131288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).