(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C33H36N4O4 — CID 167160882

About (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 167160882) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 167160882
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: Cc1ccc(C[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cc1
• InChI: InChI=1S/C33H36N4O4/c1-22-14-16-25(17-15-22)20-26-31(39)36-28(21-24-11-6-3-7-12-24)33(41)37-18-8-13-29(37)32(40)35-27(30(38)34-26)19-23-9-4-2-5-10-23/h2-7,9-12,14-17,26-29H,8,13,18-21H2,1H3,(H,34,38)(H,35,40)(H,36,39)/t26-,27+,28+,29-/m1/s1
• InChIKey: OKIMCTOKRSZNSO-GIFPIDKJSA-N
• XLogP: 2.48
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 167160882) is (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is Cc1ccc(C[C@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC2=O)cc1.

What is the InChIKey of (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is OKIMCTOKRSZNSO-GIFPIDKJSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-22-14-16-25(17-15-22)20-26-31(39)36-28(21-24-11-6-3-7-12-24)33(41)37-18-8-13-29(37)32(40)35-27(30(38)34-26)19-23-9-4-2-5-10-23/h2-7,9-12,14-17,26-29H,8,13,18-21H2,1H3,(H,34,38)(H,35,40)(H,36,39)/t26-,27+,28+,29-/m1/s1.

What are the key properties of (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 552.68 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3,9-dibenzyl-6-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 167160882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).