(6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C30H44N4O5 — CID 71588600

About (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 71588600) has the molecular formula C30H44N4O5 and a molecular weight of 540.71 g/mol. Its IUPAC name is (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 71588600
• Molecular Formula: C30H44N4O5
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.33
• IUPAC Name: (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC(=O)[C@@](C)(CC)NC1=O
• InChI: InChI=1S/C30H44N4O5/c1-5-22(35)15-11-8-12-16-23-26(36)33-30(4,6-2)29(39)32-24(18-21-13-9-7-10-14-21)28(38)34-19-20(3)17-25(34)27(37)31-23/h7,9-10,13-14,20,23-25H,5-6,8,11-12,15-19H2,1-4H3,(H,31,37)(H,32,39)(H,33,36)/t20-,23-,24?,25+,30+/m0/s1
• InChIKey: LJOYXODNMDVBGK-UUMBRTFESA-N
• XLogP: 2.66
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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 (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 71588600) is (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2C[C@H](C)CN2C(=O)C(Cc2ccccc2)NC(=O)[C@@](C)(CC)NC1=O.

What is the InChIKey of (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is LJOYXODNMDVBGK-UUMBRTFESA-N. The full InChI is InChI=1S/C30H44N4O5/c1-5-22(35)15-11-8-12-16-23-26(36)33-30(4,6-2)29(39)32-24(18-21-13-9-7-10-14-21)28(38)34-19-20(3)17-25(34)27(37)31-23/h7,9-10,13-14,20,23-25H,5-6,8,11-12,15-19H2,1-4H3,(H,31,37)(H,32,39)(H,33,36)/t20-,23-,24?,25+,30+/m0/s1.

What are the key properties of (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 540.71 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R,14S)-3-benzyl-6-ethyl-6,14-dimethyl-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 71588600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).