(2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione

C26H30N6O4 — CID 122164908

IUPAC(2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
SMILESC[C@@H]1NC(Cc2ccccc2)c2nnc(o2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C26H30N6O4/c1-16-23(34)27-15-22(33)30-20(13-18-9-5-3-6-10-18)24(35)29-17(2)25-31-32-26(36-25)21(28-16)14-19-11-7-4-8-12-19/h3-12,16-17,20-21,28H,13-15H2,1-2H3,(H,27,34)(H,29,35)(H,30,33)/t16-,17-,20-,21?/m0/s1
InChIKeyFFWFQKIOJXHRPR-SLTGRBBCSA-N
MW490.56 g/mol
LogP1.37
Rot. Bonds4

About (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione

(2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione (PubChem CID 122164908) has the molecular formula C26H30N6O4 and a molecular weight of 490.56 g/mol. Its IUPAC name is (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione.

Molecular Properties

Compound Name(2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
PubChem CID122164908
Molecular FormulaC26H30N6O4
Molecular Weight490.56 g/mol
Exact Mass490.23
IUPAC Name(2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione
SMILESC[C@@H]1NC(Cc2ccccc2)c2nnc(o2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIInChI=1S/C26H30N6O4/c1-16-23(34)27-15-22(33)30-20(13-18-9-5-3-6-10-18)24(35)29-17(2)25-31-32-26(36-25)21(28-16)14-19-11-7-4-8-12-19/h3-12,16-17,20-21,28H,13-15H2,1-2H3,(H,27,34)(H,29,35)(H,30,33)/t16-,17-,20-,21?/m0/s1
InChIKeyFFWFQKIOJXHRPR-SLTGRBBCSA-N
XLogP1.37
TPSA138.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The IUPAC name of (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione (CID 122164908) is (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione.
What is the SMILES notation for (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The canonical SMILES for (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione is C[C@@H]1NC(Cc2ccccc2)c2nnc(o2)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.
What is the InChIKey of (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
The InChIKey is FFWFQKIOJXHRPR-SLTGRBBCSA-N. The full InChI is InChI=1S/C26H30N6O4/c1-16-23(34)27-15-22(33)30-20(13-18-9-5-3-6-10-18)24(35)29-17(2)25-31-32-26(36-25)21(28-16)14-19-11-7-4-8-12-19/h3-12,16-17,20-21,28H,13-15H2,1-2H3,(H,27,34)(H,29,35)(H,30,33)/t16-,17-,20-,21?/m0/s1.
What are the key properties of (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione?
(2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione has a molecular weight of 490.56 g/mol, XLogP of 1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,11S)-5,13-dibenzyl-2,11-dimethyl-17-oxa-3,6,9,12,15,16-hexazabicyclo[12.2.1]heptadeca-1(16),14-diene-4,7,10-trione is sourced from PubChem (CID 122164908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).