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

C28H24N2O5 — CID 12805053

IUPACbenzhydryl (2R)-3-(hydroxymethyl)-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(CO)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H24N2O5/c1-18(17-31)23(30-26(32)22-27(30)35-25(29-22)21-15-9-4-10-16-21)28(33)34-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27,31H,1,17H2/t22-,23+,27-/m0/s1
InChIKeyKRRTWFHBKSHLSS-OBTVHEKISA-N
MW468.51 g/mol
LogP3.25
Rot. Bonds8

About benzhydryl (2R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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 12805053) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is benzhydryl (2R)-3-(hydroxymethyl)-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-(hydroxymethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate
PubChem CID12805053
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Namebenzhydryl (2R)-3-(hydroxymethyl)-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(CO)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C28H24N2O5/c1-18(17-31)23(30-26(32)22-27(30)35-25(29-22)21-15-9-4-10-16-21)28(33)34-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27,31H,1,17H2/t22-,23+,27-/m0/s1
InChIKeyKRRTWFHBKSHLSS-OBTVHEKISA-N
XLogP3.25
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-3-(hydroxymethyl)-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-(hydroxymethyl)-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoate (CID 12805053) is benzhydryl (2R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)[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-(hydroxymethyl)-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 KRRTWFHBKSHLSS-OBTVHEKISA-N. The full InChI is InChI=1S/C28H24N2O5/c1-18(17-31)23(30-26(32)22-27(30)35-25(29-22)21-15-9-4-10-16-21)28(33)34-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27,31H,1,17H2/t22-,23+,27-/m0/s1.
What are the key properties of benzhydryl (2R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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 468.51 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-3-(hydroxymethyl)-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 12805053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).