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

C34H37N5O5 — CID 167054681

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

(3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione (PubChem CID 167054681) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
• PubChem CID: 167054681
• Molecular Formula: C34H37N5O5
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.28
• IUPAC Name: (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
• SMILES: O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C34H37N5O5/c40-24-18-30-33(43)37-27(15-21-9-3-1-4-10-21)31(41)36-28(17-23-19-35-26-14-8-7-13-25(23)26)32(42)38-29(34(44)39(30)20-24)16-22-11-5-2-6-12-22/h1-14,19,24,27-30,32,35,38,40,42H,15-18,20H2,(H,36,41)(H,37,43)/t24-,27-,28-,29-,30+,32?/m0/s1
• InChIKey: TWNVXKMGDZJVHT-MXVWHXTBSA-N
• XLogP: 1.42
• TPSA: 146.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione (CID 167054681) is (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione.

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

The canonical SMILES for (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione is O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(O)N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](O)C[C@@H]2C(=O)N[C@H]1Cc1ccccc1.

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

The InChIKey is TWNVXKMGDZJVHT-MXVWHXTBSA-N. The full InChI is InChI=1S/C34H37N5O5/c40-24-18-30-33(43)37-27(15-21-9-3-1-4-10-21)31(41)36-28(17-23-19-35-26-14-8-7-13-25(23)26)32(42)38-29(34(44)39(30)20-24)16-22-11-5-2-6-12-22/h1-14,19,24,27-30,32,35,38,40,42H,15-18,20H2,(H,36,41)(H,37,43)/t24-,27-,28-,29-,30+,32?/m0/s1.

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

(3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione has a molecular weight of 595.70 g/mol, XLogP of 1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione is sourced from PubChem (CID 167054681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).