benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

C28H24N2O4 — CID 12911969

IUPACbenzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H24N2O4/c1-18(2)23(30-26(31)22-27(30)34-25(29-22)21-16-10-5-11-17-21)28(32)33-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,22-24,27H,1H2,2H3/t22-,23+,27-/m0/s1
InChIKeyIGDWUWXIYTUDBF-OBTVHEKISA-N
MW452.51 g/mol
LogP4.28
Rot. Bonds7

About benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate

benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (PubChem CID 12911969) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.

Molecular Properties

Compound Namebenzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
PubChem CID12911969
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Namebenzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H24N2O4/c1-18(2)23(30-26(31)22-27(30)34-25(29-22)21-16-10-5-11-17-21)28(32)33-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,22-24,27H,1H2,2H3/t22-,23+,27-/m0/s1
InChIKeyIGDWUWXIYTUDBF-OBTVHEKISA-N
XLogP4.28
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The IUPAC name of benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (CID 12911969) is benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate.
What is the SMILES notation for benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The canonical SMILES for benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
The InChIKey is IGDWUWXIYTUDBF-OBTVHEKISA-N. The full InChI is InChI=1S/C28H24N2O4/c1-18(2)23(30-26(31)22-27(30)34-25(29-22)21-16-10-5-11-17-21)28(32)33-24(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17,22-24,27H,1H2,2H3/t22-,23+,27-/m0/s1.
What are the key properties of benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate?
benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate has a molecular weight of 452.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate is sourced from PubChem (CID 12911969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).