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

C46H40FNO8 — CID 143996783

IUPACdibenzyl 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
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(C#CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C46H40FNO8/c1-31(49)56-42(35-19-21-37(47)22-20-35)28-27-40-43(48(44(40)51)38-23-25-39(50)26-24-38)36-17-15-32(16-18-36)13-8-14-41(45(52)54-29-33-9-4-2-5-10-33)46(53)55-30-34-11-6-3-7-12-34/h2-7,9-12,15-26,40-43,50H,14,27-30H2,1H3/t40-,42+,43-/m1/s1
InChIKeyJXSGGVLLXXJAPB-WSSFZMBISA-N
MW753.82 g/mol
LogP8.16
Rot. Bonds14

About 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

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 (PubChem CID 143996783) has the molecular formula C46H40FNO8 and a molecular weight of 753.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedibenzyl 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
PubChem CID143996783
Molecular FormulaC46H40FNO8
Molecular Weight753.82 g/mol
Exact Mass753.27
IUPAC Namedibenzyl 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
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(C#CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)c1ccc(F)cc1
InChIInChI=1S/C46H40FNO8/c1-31(49)56-42(35-19-21-37(47)22-20-35)28-27-40-43(48(44(40)51)38-23-25-39(50)26-24-38)36-17-15-32(16-18-36)13-8-14-41(45(52)54-29-33-9-4-2-5-10-33)46(53)55-30-34-11-6-3-7-12-34/h2-7,9-12,15-26,40-43,50H,14,27-30H2,1H3/t40-,42+,43-/m1/s1
InChIKeyJXSGGVLLXXJAPB-WSSFZMBISA-N
XLogP8.16
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.82
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(C#CCC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is JXSGGVLLXXJAPB-WSSFZMBISA-N. The full InChI is InChI=1S/C46H40FNO8/c1-31(49)56-42(35-19-21-37(47)22-20-35)28-27-40-43(48(44(40)51)38-23-25-39(50)26-24-38)36-17-15-32(16-18-36)13-8-14-41(45(52)54-29-33-9-4-2-5-10-33)46(53)55-30-34-11-6-3-7-12-34/h2-7,9-12,15-26,40-43,50H,14,27-30H2,1H3/t40-,42+,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 753.82 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143996783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).