[(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate

C28H32N4O6 — CID 15974665

About [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate

[(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate (PubChem CID 15974665) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate.

Molecular Properties

• Compound Name: [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate
• PubChem CID: 15974665
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate
• SMILES: CC(=O)OC1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C28H32N4O6/c1-18(33)38-27-26(36)29-21(15-19-9-4-2-5-10-19)17-24(34)30-22(16-20-11-6-3-7-12-20)28(37)32-14-8-13-23(32)25(35)31-27/h2-7,9-12,21-23,27H,8,13-17H2,1H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22+,23-,27?/m1/s1
• InChIKey: SYFBBRKNAXZGRZ-UXWJYDTRSA-N
• XLogP: 0.84
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate?

The IUPAC name of [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate (CID 15974665) is [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate.

What is the SMILES notation for [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate?

The canonical SMILES for [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate is CC(=O)OC1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate?

The InChIKey is SYFBBRKNAXZGRZ-UXWJYDTRSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-18(33)38-27-26(36)29-21(15-19-9-4-2-5-10-19)17-24(34)30-22(16-20-11-6-3-7-12-20)28(37)32-14-8-13-23(32)25(35)31-27/h2-7,9-12,21-23,27H,8,13-17H2,1H3,(H,29,36)(H,30,34)(H,31,35)/t21-,22+,23-,27?/m1/s1.

What are the key properties of [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate?

[(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate has a molecular weight of 520.59 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,7R,13R)-3,7-dibenzyl-2,5,9,12-tetraoxo-1,4,8,11-tetrazabicyclo[11.3.0]hexadecan-10-yl] acetate is sourced from PubChem (CID 15974665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).