methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate

C42H37ClN2O6 — CID 15330264

IUPACmethyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H](CCl)OC(=O)[C@@H](OC)c2ccccc2)N(Cc2ccccc2)C(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C42H37ClN2O6/c1-49-38(29-18-8-4-9-19-29)40(47)51-35(26-43)36-37(39(46)50-2)45(41(48)44(36)27-28-16-6-3-7-17-28)42(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)42/h3-25,35-38H,26-27H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyYXPHQBMBHWIJJP-RNATXAOGSA-N
MW701.22 g/mol
LogP7.35
Rot. Bonds11

About methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate

methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate (PubChem CID 15330264) has the molecular formula C42H37ClN2O6 and a molecular weight of 701.22 g/mol. Its IUPAC name is methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
PubChem CID15330264
Molecular FormulaC42H37ClN2O6
Molecular Weight701.22 g/mol
Exact Mass700.23
IUPAC Namemethyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@@H](CCl)OC(=O)[C@@H](OC)c2ccccc2)N(Cc2ccccc2)C(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C42H37ClN2O6/c1-49-38(29-18-8-4-9-19-29)40(47)51-35(26-43)36-37(39(46)50-2)45(41(48)44(36)27-28-16-6-3-7-17-28)42(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)42/h3-25,35-38H,26-27H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyYXPHQBMBHWIJJP-RNATXAOGSA-N
XLogP7.35
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.22
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
CID 10626552
methyl (4S)-5-[(1R)-2-azido-1-hydroxyethyl]-1-benzyl-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
CID 10602940
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (2S)-4-(2-aminoethyl)-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 21341463
methyl (2S)-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 11811064
methyl (2S,3S)-3-[(R)-(2-bromophenyl)-hydroxymethyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10650664
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 10530327
methyl (2S)-3-phenyl-2-[(9-phenylfluoren-9-yl)amino]propanoate
CID 10669760
benzyl (2S,3S,4R)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479640
benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479639
[(2S,3S,4S)-2-benzyl-4-iodo-1-(9-phenylfluoren-9-yl)pyrrolidin-3-yl] acetate
CID 100954255

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
The IUPAC name of methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate (CID 15330264) is methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H]([C@@H](CCl)OC(=O)[C@@H](OC)c2ccccc2)N(Cc2ccccc2)C(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
The InChIKey is YXPHQBMBHWIJJP-RNATXAOGSA-N. The full InChI is InChI=1S/C42H37ClN2O6/c1-49-38(29-18-8-4-9-19-29)40(47)51-35(26-43)36-37(39(46)50-2)45(41(48)44(36)27-28-16-6-3-7-17-28)42(30-20-10-5-11-21-30)33-24-14-12-22-31(33)32-23-13-15-25-34(32)42/h3-25,35-38H,26-27H2,1-2H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate?
methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate has a molecular weight of 701.22 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-1-benzyl-5-[(1S)-2-chloro-1-[(2S)-2-methoxy-2-phenylacetyl]oxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate is sourced from PubChem (CID 15330264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).