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

C28H24N2O4 — CID 70410159

IUPAC2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(C)C(C(=O)O)(C(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2N=C(c3ccccc3)O[C@H]21
InChIInChI=1S/C28H24N2O4/c1-18(2)28(27(32)33,22(19-12-6-3-7-13-19)20-14-8-4-9-15-20)30-25(31)23-26(30)34-24(29-23)21-16-10-5-11-17-21/h3-17,22-23,26H,1H2,2H3,(H,32,33)/t23-,26-,28?/m1/s1
InChIKeyNTNDMAOVOXEPNM-ONCFSFCTSA-N
MW452.51 g/mol
LogP4.23
Rot. Bonds7

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

2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (PubChem CID 70410159) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.

Molecular Properties

Compound Name2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
PubChem CID70410159
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid
SMILESC=C(C)C(C(=O)O)(C(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2N=C(c3ccccc3)O[C@H]21
InChIInChI=1S/C28H24N2O4/c1-18(2)28(27(32)33,22(19-12-6-3-7-13-19)20-14-8-4-9-15-20)30-25(31)23-26(30)34-24(29-23)21-16-10-5-11-17-21/h3-17,22-23,26H,1H2,2H3,(H,32,33)/t23-,26-,28?/m1/s1
InChIKeyNTNDMAOVOXEPNM-ONCFSFCTSA-N
XLogP4.23
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The IUPAC name of 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid (CID 70410159) is 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid.
What is the SMILES notation for 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The canonical SMILES for 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is C=C(C)C(C(=O)O)(C(c1ccccc1)c1ccccc1)N1C(=O)[C@H]2N=C(c3ccccc3)O[C@H]21.
What is the InChIKey of 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
The InChIKey is NTNDMAOVOXEPNM-ONCFSFCTSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-18(2)28(27(32)33,22(19-12-6-3-7-13-19)20-14-8-4-9-15-20)30-25(31)23-26(30)34-24(29-23)21-16-10-5-11-17-21/h3-17,22-23,26H,1H2,2H3,(H,32,33)/t23-,26-,28?/m1/s1.
What are the key properties of 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid?
2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-methyl-2-[(1S,5R)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-3-enoic acid is sourced from PubChem (CID 70410159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).