(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione

C34H37N5O4 — CID 139382824

About (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione

(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione (PubChem CID 139382824) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione.

Molecular Properties

• Compound Name: (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
• PubChem CID: 139382824
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
• SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]12
• InChI: InChI=1S/C34H37N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,32,35,38,41H,9,16-20H2,(H,36,40)(H,37,42)/t27-,28+,29-,30-,32?/m1/s1
• InChIKey: VKERSXDFALLIHC-JAWCRCLCSA-N
• XLogP: 2.45
• TPSA: 126.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione?

The IUPAC name of (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione (CID 139382824) is (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione.

What is the SMILES notation for (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione?

The canonical SMILES for (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione is O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]12.

What is the InChIKey of (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione?

The InChIKey is VKERSXDFALLIHC-JAWCRCLCSA-N. The full InChI is InChI=1S/C34H37N5O4/c40-31-27(18-22-10-3-1-4-11-22)37-33(42)30-16-9-17-39(30)34(43)29(19-23-12-5-2-6-13-23)38-32(41)28(36-31)20-24-21-35-26-15-8-7-14-25(24)26/h1-8,10-15,21,27-30,32,35,38,41H,9,16-20H2,(H,36,40)(H,37,42)/t27-,28+,29-,30-,32?/m1/s1.

What are the key properties of (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione?

(3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione has a molecular weight of 579.70 g/mol, XLogP of 2.45, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9R,12R)-3,9-dibenzyl-5-hydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione is sourced from PubChem (CID 139382824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).