ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate

C28H26N2O4 — CID 101042936

IUPACethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)[C@@H]21
InChIInChI=1S/C28H26N2O4/c1-2-34-26(32)28(22-16-10-5-11-17-22)23-24(28)29(18-20-12-6-3-7-13-20)27(33)30(25(23)31)19-21-14-8-4-9-15-21/h3-17,23-24H,2,18-19H2,1H3/t23-,24-,28?/m0/s1
InChIKeyWNJPNANVNSJXDI-IYXIMRLASA-N
MW454.53 g/mol
LogP4.15
Rot. Bonds7

About ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate

ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 101042936) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID101042936
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Nameethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)[C@@H]21
InChIInChI=1S/C28H26N2O4/c1-2-34-26(32)28(22-16-10-5-11-17-22)23-24(28)29(18-20-12-6-3-7-13-20)27(33)30(25(23)31)19-21-14-8-4-9-15-21/h3-17,23-24H,2,18-19H2,1H3/t23-,24-,28?/m0/s1
InChIKeyWNJPNANVNSJXDI-IYXIMRLASA-N
XLogP4.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate with MolForge

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Related Compounds

ethyl (2R,6R,8R,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40899197
ethyl (2R,6R,8S,12S)-4,10-dibenzyl-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 6581092
ethyl (6S,8R,12S)-4,10-dibenzyl-7-bromo-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162807491
ethyl 2-[(4R)-3-benzyl-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]acetate
CID 95242706
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl (3S,4S)-1-benzyl-2-oxo-4-phenyl-3-phenylsulfanylazetidine-3-carboxylate
CID 11538952
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
ethyl (2R,3R)-1-benzyl-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-methyl-4-oxoazetidine-2-carboxylate
CID 132571967
diethyl 2-[[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl]propanedioate
CID 14883639

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate (CID 101042936) is ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)C1(c2ccccc2)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)N(Cc3ccccc3)[C@@H]21.
What is the InChIKey of ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is WNJPNANVNSJXDI-IYXIMRLASA-N. The full InChI is InChI=1S/C28H26N2O4/c1-2-34-26(32)28(22-16-10-5-11-17-22)23-24(28)29(18-20-12-6-3-7-13-20)27(33)30(25(23)31)19-21-14-8-4-9-15-21/h3-17,23-24H,2,18-19H2,1H3/t23-,24-,28?/m0/s1.
What are the key properties of ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-2,4-dibenzyl-3,5-dioxo-7-phenyl-2,4-diazabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 101042936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).