(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C30H38N4O5 — CID 58726048

About (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 58726048) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 58726048
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@H]1CCCCO
• InChI: InChI=1S/C30H38N4O5/c35-18-10-8-15-23-27(36)32-24(19-21-11-3-1-4-12-21)28(37)33-25(20-22-13-5-2-6-14-22)30(39)34-17-9-7-16-26(34)29(38)31-23/h1-6,11-14,23-26,35H,7-10,15-20H2,(H,31,38)(H,32,36)(H,33,37)/t23-,24+,25-,26+/m0/s1
• InChIKey: XJNPERZUTDOMQJ-ROXDYWFKSA-N
• XLogP: 1.48
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 58726048) is (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is O=C1N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@H]1CCCCO.

What is the InChIKey of (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is XJNPERZUTDOMQJ-ROXDYWFKSA-N. The full InChI is InChI=1S/C30H38N4O5/c35-18-10-8-15-23-27(36)32-24(19-21-11-3-1-4-12-21)28(37)33-25(20-22-13-5-2-6-14-22)30(39)34-17-9-7-16-26(34)29(38)31-23/h1-6,11-14,23-26,35H,7-10,15-20H2,(H,31,38)(H,32,36)(H,33,37)/t23-,24+,25-,26+/m0/s1.

What are the key properties of (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 534.66 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3,6-dibenzyl-9-(4-hydroxybutyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).