1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate

C36H43NO4 — CID 10721462

IUPAC1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate
SMILESCCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C36H43NO4/c1-5-40-36(39)35(37-34(28-17-11-7-12-18-28)29-19-13-8-14-20-29)31(27-15-9-6-10-16-27)24-33(38)41-32-23-26(4)21-22-30(32)25(2)3/h6-20,25-26,30-32,35H,5,21-24H2,1-4H3/t26-,30+,31+,32-,35-/m1/s1
InChIKeyLYWYCDAWXAJBPB-DMWXZZJESA-N
MW553.74 g/mol
LogP7.63
Rot. Bonds11

About 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate

1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate (PubChem CID 10721462) has the molecular formula C36H43NO4 and a molecular weight of 553.74 g/mol. Its IUPAC name is 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate
PubChem CID10721462
Molecular FormulaC36H43NO4
Molecular Weight553.74 g/mol
Exact Mass553.32
IUPAC Name1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate
SMILESCCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C36H43NO4/c1-5-40-36(39)35(37-34(28-17-11-7-12-18-28)29-19-13-8-14-20-29)31(27-15-9-6-10-16-27)24-33(38)41-32-23-26(4)21-22-30(32)25(2)3/h6-20,25-26,30-32,35H,5,21-24H2,1-4H3/t26-,30+,31+,32-,35-/m1/s1
InChIKeyLYWYCDAWXAJBPB-DMWXZZJESA-N
XLogP7.63
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate with MolForge

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Related Compounds

[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamidoacetate
CID 101139746
(5-methyl-2-propan-2-ylcyclohexyl) 2-[[(1S)-1-phenylethyl]amino]acetate
CID 70259462
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl]-triphenylphosphanium bromide
CID 18558600
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate (CID 10721462) is 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate is CCOC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate?
The InChIKey is LYWYCDAWXAJBPB-DMWXZZJESA-N. The full InChI is InChI=1S/C36H43NO4/c1-5-40-36(39)35(37-34(28-17-11-7-12-18-28)29-19-13-8-14-20-29)31(27-15-9-6-10-16-27)24-33(38)41-32-23-26(4)21-22-30(32)25(2)3/h6-20,25-26,30-32,35H,5,21-24H2,1-4H3/t26-,30+,31+,32-,35-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate?
1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate has a molecular weight of 553.74 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate is sourced from PubChem (CID 10721462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).