dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate

C59H52FNO10 — CID 89226233

IUPACdibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)[C@H]2c2ccc(-c3ccc(CC(C(=O)OCc4ccccc4)C(=O)OCc4ccccc4)cc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C59H52FNO10/c1-39(62)70-50-29-27-49(28-30-50)61-56(52(57(61)64)32-33-54(71-40(2)63)46-22-25-48(60)26-23-46)51-31-24-47(35-55(51)67-36-42-12-6-3-7-13-42)45-20-18-41(19-21-45)34-53(58(65)68-37-43-14-8-4-9-15-43)59(66)69-38-44-16-10-5-11-17-44/h3-31,35,52-54,56H,32-34,36-38H2,1-2H3/t52-,54+,56-/m1/s1
InChIKeyLUECENNDCNHJMO-OKKCZBSWSA-N
MW954.06 g/mol
LogP11.43
Rot. Bonds20

About dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate

dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate (PubChem CID 89226233) has the molecular formula C59H52FNO10 and a molecular weight of 954.06 g/mol. Its IUPAC name is dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate
PubChem CID89226233
Molecular FormulaC59H52FNO10
Molecular Weight954.06 g/mol
Exact Mass953.36
IUPAC Namedibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate
SMILESCC(=O)Oc1ccc(N2C(=O)[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)[C@H]2c2ccc(-c3ccc(CC(C(=O)OCc4ccccc4)C(=O)OCc4ccccc4)cc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C59H52FNO10/c1-39(62)70-50-29-27-49(28-30-50)61-56(52(57(61)64)32-33-54(71-40(2)63)46-22-25-48(60)26-23-46)51-31-24-47(35-55(51)67-36-42-12-6-3-7-13-42)45-20-18-41(19-21-45)34-53(58(65)68-37-43-14-8-4-9-15-43)59(66)69-38-44-16-10-5-11-17-44/h3-31,35,52-54,56H,32-34,36-38H2,1-2H3/t52-,54+,56-/m1/s1
InChIKeyLUECENNDCNHJMO-OKKCZBSWSA-N
XLogP11.43
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.06
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate
CID 87741785
[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70898449
(3R,4S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-[4-(4-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 71034071
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-(3-hydroxyphenyl)-2-phenylmethoxyphenyl]-1-phenylazetidin-2-one
CID 11983593
[4-[4-[(2R,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]phosphonic acid
CID 69188276
dibenzyl 2-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-oxoazetidin-2-yl]phenyl]prop-2-ynyl]propanedioate
CID 143996783
benzyl N-[[4-[(2S)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-2-(4-methoxy-2-phenylmethoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]carbamate
CID 71048092
3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-[2-phenylmethoxy-4-(4-phenylmethoxybutoxy)phenyl]azetidin-2-one
CID 69256107
2-[3-[4-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(5-oxo-5-phenylmethoxy-4-phenylmethoxycarbonylpent-1-ynyl)phenyl]azetidin-2-yl]-3-prop-2-enoxyphenyl]prop-2-ynyl]propanedioic acid
CID 87579128
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 59185606
[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 58851118
azane;3-[4-[3-[3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenoxy]propyl hydrogen sulfate
CID 173152385

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate?
The IUPAC name of dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate (CID 89226233) is dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate is CC(=O)Oc1ccc(N2C(=O)[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)[C@H]2c2ccc(-c3ccc(CC(C(=O)OCc4ccccc4)C(=O)OCc4ccccc4)cc3)cc2OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate?
The InChIKey is LUECENNDCNHJMO-OKKCZBSWSA-N. The full InChI is InChI=1S/C59H52FNO10/c1-39(62)70-50-29-27-49(28-30-50)61-56(52(57(61)64)32-33-54(71-40(2)63)46-22-25-48(60)26-23-46)51-31-24-47(35-55(51)67-36-42-12-6-3-7-13-42)45-20-18-41(19-21-45)34-53(58(65)68-37-43-14-8-4-9-15-43)59(66)69-38-44-16-10-5-11-17-44/h3-31,35,52-54,56H,32-34,36-38H2,1-2H3/t52-,54+,56-/m1/s1.
What are the key properties of dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate?
dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate has a molecular weight of 954.06 g/mol, XLogP of 11.43, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-acetyloxyphenyl)-4-oxoazetidin-2-yl]-3-phenylmethoxyphenyl]phenyl]methyl]propanedioate is sourced from PubChem (CID 89226233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).