tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid

C68H73Cl4N5O8 — CID 158876977

IUPACtert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid
SMILESC[C@@H](N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1.C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1.C[C@H](c1ccccc1)N1[C@@H](Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H30Cl2N2O3.C22H24Cl2N2O3.C17H19NO2/c1-19(21-13-9-6-10-14-21)32-25(17-20-11-7-5-8-12-20)27(34)33(28(35)36-29(2,3)4)26(32)22-15-16-23(30)24(31)18-22;1-14(15-8-6-5-7-9-15)25-13-19(27)26(21(28)29-22(2,3)4)20(25)16-10-11-17(23)18(24)12-16;1-13(15-10-6-3-7-11-15)18-16(17(19)20)12-14-8-4-2-5-9-14/h5-16,18-19,25-26H,17H2,1-4H3;5-12,14,20H,13H2,1-4H3;2-11,13,16,18H,12H2,1H3,(H,19,20)/t19-,25+,26-;14-,20-;13-,16+/m111/s1
InChIKeyJCOFNCPRLYCIDR-QZAGEQLZSA-N
MW1230.17 g/mol
LogP16.31
Rot. Bonds14

About tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid

tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid (PubChem CID 158876977) has the molecular formula C68H73Cl4N5O8 and a molecular weight of 1230.17 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid
PubChem CID158876977
Molecular FormulaC68H73Cl4N5O8
Molecular Weight1230.17 g/mol
Exact Mass1227.42
IUPAC Nametert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid
SMILESC[C@@H](N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1.C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1.C[C@H](c1ccccc1)N1[C@@H](Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H30Cl2N2O3.C22H24Cl2N2O3.C17H19NO2/c1-19(21-13-9-6-10-14-21)32-25(17-20-11-7-5-8-12-20)27(34)33(28(35)36-29(2,3)4)26(32)22-15-16-23(30)24(31)18-22;1-14(15-8-6-5-7-9-15)25-13-19(27)26(21(28)29-22(2,3)4)20(25)16-10-11-17(23)18(24)12-16;1-13(15-10-6-3-7-11-15)18-16(17(19)20)12-14-8-4-2-5-9-14/h5-16,18-19,25-26H,17H2,1-4H3;5-12,14,20H,13H2,1-4H3;2-11,13,16,18H,12H2,1H3,(H,19,20)/t19-,25+,26-;14-,20-;13-,16+/m111/s1
InChIKeyJCOFNCPRLYCIDR-QZAGEQLZSA-N
XLogP16.31
TPSA149.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.17
LogP ≤ 516.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid?
The IUPAC name of tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid (CID 158876977) is tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid.
What is the SMILES notation for tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid?
The canonical SMILES for tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid is C[C@@H](N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1.C[C@H](c1ccccc1)N1CC(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1.C[C@H](c1ccccc1)N1[C@@H](Cc2ccccc2)C(=O)N(C(=O)OC(C)(C)C)[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid?
The InChIKey is JCOFNCPRLYCIDR-QZAGEQLZSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3.C22H24Cl2N2O3.C17H19NO2/c1-19(21-13-9-6-10-14-21)32-25(17-20-11-7-5-8-12-20)27(34)33(28(35)36-29(2,3)4)26(32)22-15-16-23(30)24(31)18-22;1-14(15-8-6-5-7-9-15)25-13-19(27)26(21(28)29-22(2,3)4)20(25)16-10-11-17(23)18(24)12-16;1-13(15-10-6-3-7-11-15)18-16(17(19)20)12-14-8-4-2-5-9-14/h5-16,18-19,25-26H,17H2,1-4H3;5-12,14,20H,13H2,1-4H3;2-11,13,16,18H,12H2,1H3,(H,19,20)/t19-,25+,26-;14-,20-;13-,16+/m111/s1.
What are the key properties of tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid?
tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid has a molecular weight of 1230.17 g/mol, XLogP of 16.31, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-benzyl-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;tert-butyl (2R)-2-(3,4-dichlorophenyl)-5-oxo-3-[(1R)-1-phenylethyl]imidazolidine-1-carboxylate;(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]amino]propanoic acid is sourced from PubChem (CID 158876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).