benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H26N2O5 — CID 134884198

IUPACbenzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CC[C@H]12
InChIInChI=1S/C26H26N2O5/c1-3-16-32-26(31)27-21-20-15-14-17(2)22(28(20)24(21)29)25(30)33-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,20-21,23H,1,14-16H2,2H3,(H,27,31)/t20-,21-/m1/s1
InChIKeyZRLOKURQPQJNPE-NHCUHLMSSA-N
MW446.50 g/mol
LogP3.88
Rot. Bonds7

About benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 134884198) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID134884198
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Namebenzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESC=CCOC(=O)N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CC[C@H]12
InChIInChI=1S/C26H26N2O5/c1-3-16-32-26(31)27-21-20-15-14-17(2)22(28(20)24(21)29)25(30)33-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,20-21,23H,1,14-16H2,2H3,(H,27,31)/t20-,21-/m1/s1
InChIKeyZRLOKURQPQJNPE-NHCUHLMSSA-N
XLogP3.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Z-Phe-Leu-OH
CID 7272330
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
N-Benzyloxycarbonylphenylalanylalanine
CID 152128
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-phenyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6476825
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(4-fluoro-phenyl)-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477655
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-cyclohexyl-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477657
Ethyl ((2-(((benzyloxy)carbonyl)amino)-3-phenylpropanoyl)amino)acetate
CID 381816
Ethyl ((benzyloxy)carbonyl)-L-phenylalanylglycinate
CID 12628842
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Peptidyl ene diones, COOEt
CID 10983274
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827
[(S)-1-((5S,6S)-7-Oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-2-phenyl-propyl]-carbamic acid benzyl ester
CID 10047111

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 134884198) is benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CCOC(=O)N[C@H]1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C)CC[C@H]12.
What is the InChIKey of benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZRLOKURQPQJNPE-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-16-32-26(31)27-21-20-15-14-17(2)22(28(20)24(21)29)25(30)33-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h3-13,20-21,23H,1,14-16H2,2H3,(H,27,31)/t20-,21-/m1/s1.
What are the key properties of benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (6R,7R)-3-methyl-8-oxo-7-(prop-2-enoxycarbonylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 134884198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).