(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C35H37N5O4 — CID 147053500

About (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 147053500) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 147053500
• Molecular Formula: C35H37N5O4
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.28
• IUPAC Name: (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C[C@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
• InChI: InChI=1S/C35H37N5O4/c1-22-16-31-34(43)38-28(17-23-10-4-2-5-11-23)32(41)37-29(19-25-20-36-27-15-9-8-14-26(25)27)33(42)39-30(35(44)40(31)21-22)18-24-12-6-3-7-13-24/h2-15,20,22,28-31,36H,16-19,21H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t22-,28-,29-,30-,31+/m0/s1
• InChIKey: VVLYTRFBSFWZOK-XQRUKIMSSA-N
• XLogP: 2.90
• TPSA: 123.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 147053500) is (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.

What is the InChIKey of (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is VVLYTRFBSFWZOK-XQRUKIMSSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-22-16-31-34(43)38-28(17-23-10-4-2-5-11-23)32(41)37-29(19-25-20-36-27-15-9-8-14-26(25)27)33(42)39-30(35(44)40(31)21-22)18-24-12-6-3-7-13-24/h2-15,20,22,28-31,36H,16-19,21H2,1H3,(H,37,41)(H,38,43)(H,39,42)/t22-,28-,29-,30-,31+/m0/s1.

What are the key properties of (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 591.71 g/mol, XLogP of 2.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 147053500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).