(2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane

C86H88Cl5N5O8 — CID 157062432

IUPAC(2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane
SMILESC.C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl.C[C@H](c1ccccc1)N1[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl.ClC(c1ccccc1)c1ccccc1.N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H34Cl2N2O3.C22H24Cl2N2O3.C15H15NO2.C13H11Cl.CH4/c1-23(24-15-8-5-9-16-24)38-31(29(25-17-10-6-11-18-25)26-19-12-7-13-20-26)33(40)39(34(41)42-35(2,3)4)32(38)30-27(36)21-14-22-28(30)37;1-14(15-9-6-5-7-10-15)25-13-18(27)26(21(28)29-22(2,3)4)20(25)19-16(23)11-8-12-17(19)24;16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h5-23,29,31-32H,1-4H3;5-12,14,20H,13H2,1-4H3;1-10,13-14H,16H2,(H,17,18);1-10,13H;1H4/t23-,31+,32-;14-,20-;14-;;/m110../s1
InChIKeyABMFEFHYUOVDTL-VYGSUYSWSA-N
MW1496.94 g/mol
LogP21.75
Rot. Bonds15

About (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane

(2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane (PubChem CID 157062432) has the molecular formula C86H88Cl5N5O8 and a molecular weight of 1496.94 g/mol. Its IUPAC name is (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane.

Molecular Properties

Compound Name(2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane
PubChem CID157062432
Molecular FormulaC86H88Cl5N5O8
Molecular Weight1496.94 g/mol
Exact Mass1493.51
IUPAC Name(2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane
SMILESC.C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl.C[C@H](c1ccccc1)N1[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl.ClC(c1ccccc1)c1ccccc1.N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H34Cl2N2O3.C22H24Cl2N2O3.C15H15NO2.C13H11Cl.CH4/c1-23(24-15-8-5-9-16-24)38-31(29(25-17-10-6-11-18-25)26-19-12-7-13-20-26)33(40)39(34(41)42-35(2,3)4)32(38)30-27(36)21-14-22-28(30)37;1-14(15-9-6-5-7-10-15)25-13-18(27)26(21(28)29-22(2,3)4)20(25)19-16(23)11-8-12-17(19)24;16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h5-23,29,31-32H,1-4H3;5-12,14,20H,13H2,1-4H3;1-10,13-14H,16H2,(H,17,18);1-10,13H;1H4/t23-,31+,32-;14-,20-;14-;;/m110../s1
InChIKeyABMFEFHYUOVDTL-VYGSUYSWSA-N
XLogP21.75
TPSA163.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001496.94
LogP ≤ 521.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane?
The IUPAC name of (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane (CID 157062432) is (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane.
What is the SMILES notation for (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane?
The canonical SMILES for (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane is C.C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl.C[C@H](c1ccccc1)N1[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1c(Cl)cccc1Cl.ClC(c1ccccc1)c1ccccc1.N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane?
The InChIKey is ABMFEFHYUOVDTL-VYGSUYSWSA-N. The full InChI is InChI=1S/C35H34Cl2N2O3.C22H24Cl2N2O3.C15H15NO2.C13H11Cl.CH4/c1-23(24-15-8-5-9-16-24)38-31(29(25-17-10-6-11-18-25)26-19-12-7-13-20-26)33(40)39(34(41)42-35(2,3)4)32(38)30-27(36)21-14-22-28(30)37;1-14(15-9-6-5-7-10-15)25-13-18(27)26(21(28)29-22(2,3)4)20(25)19-16(23)11-8-12-17(19)24;16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h5-23,29,31-32H,1-4H3;5-12,14,20H,13H2,1-4H3;1-10,13-14H,16H2,(H,17,18);1-10,13H;1H4/t23-,31+,32-;14-,20-;14-;;/m110../s1.
What are the key properties of (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane?
(2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane has a molecular weight of 1496.94 g/mol, XLogP of 21.75, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-diphenylpropanoic acid;tert-butyl (2R,4S)-4-benzhydryl-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(2,6-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;[chloro(phenyl)methyl]benzene;methane is sourced from PubChem (CID 157062432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).