(3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C34H44N4O6 — CID 58726186

About (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726186) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726186
• Molecular Formula: C34H44N4O6
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.33
• IUPAC Name: (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: CC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H44N4O6/c1-3-34(2)33(44)36-26(22-23-14-7-4-8-15-23)32(43)38-21-13-19-27(38)31(42)35-25(30(41)37-34)18-11-6-12-20-28(39)29(40)24-16-9-5-10-17-24/h4-5,7-10,14-17,25-27,29,40H,3,6,11-13,18-22H2,1-2H3,(H,35,42)(H,36,44)(H,37,41)/t25-,26-,27+,29+,34+/m0/s1
• InChIKey: UNKIZXDLIDWWIQ-VEWHCAEKSA-N
• XLogP: 2.74
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726186) is (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

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

The canonical SMILES for (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is CC[C@@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@H](O)c2ccccc2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

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

The InChIKey is UNKIZXDLIDWWIQ-VEWHCAEKSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-3-34(2)33(44)36-26(22-23-14-7-4-8-15-23)32(43)38-21-13-19-27(38)31(42)35-25(30(41)37-34)18-11-6-12-20-28(39)29(40)24-16-9-5-10-17-24/h4-5,7-10,14-17,25-27,29,40H,3,6,11-13,18-22H2,1-2H3,(H,35,42)(H,36,44)(H,37,41)/t25-,26-,27+,29+,34+/m0/s1.

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

(3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 604.75 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxo-7-phenylheptyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).