benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

C50H49NO7 — CID 102178780

IUPACbenzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESO=C(C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C50H49NO7/c52-45(43-29-17-6-18-30-43)31-44-48(56-34-40-23-11-3-12-24-40)49(57-35-41-25-13-4-14-26-41)47(51(44)50(53)58-36-42-27-15-5-16-28-42)46(55-33-39-21-9-2-10-22-39)37-54-32-38-19-7-1-8-20-38/h1-30,44,46-49H,31-37H2/t44-,46-,47+,48+,49+/m1/s1
InChIKeyYZTUECBJEGXODR-QBTBBBLZSA-N
MW775.94 g/mol
LogP9.62
Rot. Bonds19

About benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate

benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (PubChem CID 102178780) has the molecular formula C50H49NO7 and a molecular weight of 775.94 g/mol. Its IUPAC name is benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
PubChem CID102178780
Molecular FormulaC50H49NO7
Molecular Weight775.94 g/mol
Exact Mass775.35
IUPAC Namebenzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
SMILESO=C(C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C50H49NO7/c52-45(43-29-17-6-18-30-43)31-44-48(56-34-40-23-11-3-12-24-40)49(57-35-41-25-13-4-14-26-41)47(51(44)50(53)58-36-42-27-15-5-16-28-42)46(55-33-39-21-9-2-10-22-39)37-54-32-38-19-7-1-8-20-38/h1-30,44,46-49H,31-37H2/t44-,46-,47+,48+,49+/m1/s1
InChIKeyYZTUECBJEGXODR-QBTBBBLZSA-N
XLogP9.62
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.94
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-benzyl-3-[(3S)-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoyl]-1,3-oxazolidin-2-one
CID 10963828
tert-butyl (2R,3S,4R,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 134972993
tert-butyl (2S,3S,4S,5S)-2-(3-oxobutyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 135015651
(4R)-4-benzyl-3-[3-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 10887177
benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,4-bis(phenylmethoxy)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 11693288
Pgihgjcbramvjc-pmuggphnsa-
CID 14465869
[(1S,2S,5R,6R,7R,8S)-3-oxo-1,6,7-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-1,2,5,6,7,8-hexahydropyrrolizin-2-yl] benzoate
CID 44603675
[(3S,5S)-2-[[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propoxy]methyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 58962249
[(3S,4S,6S)-6-[(3S)-3-[benzyl(phenylmethoxycarbonyl)amino]-3-[(4S)-2-oxo-5-tetradecyl-1,3-dioxolan-4-yl]propyl]-3-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 59422790
benzyl (2R,3R,4R,5S,6R)-3,4,5-tribenzoyloxy-2-(benzoyloxymethyl)-6-(hydroxymethyl)piperidine-1-carboxylate
CID 70394077
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-benzyloxymethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-{2,3,6-tri-O-benzoyl-4-O-(2,3,4,6-tetra-O-benzoyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl}-alpha-D-glucopyranoside
CID 86602946
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-benzyloxymethyl-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-{2,3,6-tri-O-benzoyl-4-O-(2,3,4,6-tetra-O-benzoyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl}-alpha-D-galactopyranoside
CID 86602949

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate (CID 102178780) is benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is O=C(C[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)N1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
The InChIKey is YZTUECBJEGXODR-QBTBBBLZSA-N. The full InChI is InChI=1S/C50H49NO7/c52-45(43-29-17-6-18-30-43)31-44-48(56-34-40-23-11-3-12-24-40)49(57-35-41-25-13-4-14-26-41)47(51(44)50(53)58-36-42-27-15-5-16-28-42)46(55-33-39-21-9-2-10-22-39)37-54-32-38-19-7-1-8-20-38/h1-30,44,46-49H,31-37H2/t44-,46-,47+,48+,49+/m1/s1.
What are the key properties of benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate has a molecular weight of 775.94 g/mol, XLogP of 9.62, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,5R)-2-[(1S)-1,2-bis(phenylmethoxy)ethyl]-5-phenacyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102178780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).