(3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C28H40N4O6 — CID 170997003

About (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 170997003) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 170997003
• Molecular Formula: C28H40N4O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.29
• IUPAC Name: (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC1(C)NC(=O)[C@H](CCCCCC(O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C28H40N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-23,33H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,22?,23?/m0/s1
• InChIKey: IFTNCOSXRKCUJA-DWXQRMMNSA-N
• XLogP: 0.81
• TPSA: 140.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 170997003) is (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC1(C)NC(=O)[C@H](CCCCCC(O)C2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is IFTNCOSXRKCUJA-DWXQRMMNSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-23,33H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,22?,23?/m0/s1.

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

(3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 528.65 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12R)-3-benzyl-9-[6-hydroxy-6-(oxiran-2-yl)hexyl]-6,6-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 170997003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).