ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate

C28H28N2O6 — CID 10814855

IUPACethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]41)N(Cc1ccccc1)CCC[C@@]3(C)C2=O
InChIInChI=1S/C28H28N2O6/c1-3-35-25(34)27-20-21(23(32)30(22(20)31)19-13-8-5-9-14-19)28(36-27)26(2,24(27)33)15-10-16-29(28)17-18-11-6-4-7-12-18/h4-9,11-14,20-21H,3,10,15-17H2,1-2H3/t20-,21+,26-,27+,28-/m0/s1
InChIKeyVXRGDNPVFSIEKA-RZEXAMLZSA-N
MW488.54 g/mol
LogP2.71
Rot. Bonds5

About ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate

ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate (PubChem CID 10814855) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate
PubChem CID10814855
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Nameethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]41)N(Cc1ccccc1)CCC[C@@]3(C)C2=O
InChIInChI=1S/C28H28N2O6/c1-3-35-25(34)27-20-21(23(32)30(22(20)31)19-13-8-5-9-14-19)28(36-27)26(2,24(27)33)15-10-16-29(28)17-18-11-6-4-7-12-18/h4-9,11-14,20-21H,3,10,15-17H2,1-2H3/t20-,21+,26-,27+,28-/m0/s1
InChIKeyVXRGDNPVFSIEKA-RZEXAMLZSA-N
XLogP2.71
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate?
The IUPAC name of ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate (CID 10814855) is ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate.
What is the SMILES notation for ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate?
The canonical SMILES for ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate is CCOC(=O)[C@@]12O[C@]3([C@H]4C(=O)N(c5ccccc5)C(=O)[C@H]41)N(Cc1ccccc1)CCC[C@@]3(C)C2=O.
What is the InChIKey of ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate?
The InChIKey is VXRGDNPVFSIEKA-RZEXAMLZSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-3-35-25(34)27-20-21(23(32)30(22(20)31)19-13-8-5-9-14-19)28(36-27)26(2,24(27)33)15-10-16-29(28)17-18-11-6-4-7-12-18/h4-9,11-14,20-21H,3,10,15-17H2,1-2H3/t20-,21+,26-,27+,28-/m0/s1.
What are the key properties of ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate?
ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate has a molecular weight of 488.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate is sourced from PubChem (CID 10814855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).