benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate

C36H30N2O6 — CID 10973948

IUPACbenzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
SMILESC[C@H](O)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C36H30N2O6/c1-23(39)30(36(43)44-32(25-15-7-3-8-16-25)26-17-9-4-10-18-26)37-29(22-21-24-13-5-2-6-14-24)31(35(37)42)38-33(40)27-19-11-12-20-28(27)34(38)41/h2-23,29-32,39H,1H3/b22-21+/t23-,29+,30+,31-/m0/s1
InChIKeyGQIQWRFIDCLCSP-VAIGOIEISA-N
MW586.64 g/mol
LogP4.66
Rot. Bonds9

About benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate

benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate (PubChem CID 10973948) has the molecular formula C36H30N2O6 and a molecular weight of 586.64 g/mol. Its IUPAC name is benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
PubChem CID10973948
Molecular FormulaC36H30N2O6
Molecular Weight586.64 g/mol
Exact Mass586.21
IUPAC Namebenzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
SMILESC[C@H](O)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C36H30N2O6/c1-23(39)30(36(43)44-32(25-15-7-3-8-16-25)26-17-9-4-10-18-26)37-29(22-21-24-13-5-2-6-14-24)31(35(37)42)38-33(40)27-19-11-12-20-28(27)34(38)41/h2-23,29-32,39H,1H3/b22-21+/t23-,29+,30+,31-/m0/s1
InChIKeyGQIQWRFIDCLCSP-VAIGOIEISA-N
XLogP4.66
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-hydroxy-2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]butanoate
CID 67798773
diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
CID 56615866
benzyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-(2-methyl-1,3-dioxolan-2-yl)acetate
CID 14306046
methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
CID 101189032
benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 15406088
2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 11441181
2-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[(Z)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 70390446
methyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-phenylmethoxyiminomethyl]azetidin-1-yl]-2-phenylacetate
CID 88787331
benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
CID 135056243
benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70596656
[(1R)-1-phenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926307
benzhydryl 2,2-dihydroxyacetate
CID 11076121

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate?
The IUPAC name of benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate (CID 10973948) is benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate.
What is the SMILES notation for benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate?
The canonical SMILES for benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate is C[C@H](O)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate?
The InChIKey is GQIQWRFIDCLCSP-VAIGOIEISA-N. The full InChI is InChI=1S/C36H30N2O6/c1-23(39)30(36(43)44-32(25-15-7-3-8-16-25)26-17-9-4-10-18-26)37-29(22-21-24-13-5-2-6-14-24)31(35(37)42)38-33(40)27-19-11-12-20-28(27)34(38)41/h2-23,29-32,39H,1H3/b22-21+/t23-,29+,30+,31-/m0/s1.
What are the key properties of benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate?
benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate has a molecular weight of 586.64 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate is sourced from PubChem (CID 10973948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).