(1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

C31H39N5O6 — CID 154564416

About (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone

(1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (PubChem CID 154564416) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
• PubChem CID: 154564416
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone
• SMILES: CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](CNC1=O)O2
• InChI: InChI=1S/C31H39N5O6/c1-20(2)14-24-28(38)32-16-23-17-36(30(40)22-12-8-5-9-13-22)18-26(42-23)29(39)34-25(15-21-10-6-4-7-11-21)31(41)35(3)19-27(37)33-24/h4-13,20,23-26H,14-19H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)/t23-,24+,25-,26-/m1/s1
• InChIKey: XLYLFWAZECYHIR-XDZVQPMWSA-N
• XLogP: 0.74
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?

The IUPAC name of (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone (CID 154564416) is (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone.

What is the SMILES notation for (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?

The canonical SMILES for (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](CNC1=O)O2.

What is the InChIKey of (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?

The InChIKey is XLYLFWAZECYHIR-XDZVQPMWSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-20(2)14-24-28(38)32-16-23-17-36(30(40)22-12-8-5-9-13-22)18-26(42-23)29(39)34-25(15-21-10-6-4-7-11-21)31(41)35(3)19-27(37)33-24/h4-13,20,23-26H,14-19H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)/t23-,24+,25-,26-/m1/s1.

What are the key properties of (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone?

(1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone has a molecular weight of 577.68 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,10S,14R)-16-benzoyl-4-benzyl-6-methyl-10-(2-methylpropyl)-18-oxa-3,6,9,12,16-pentazabicyclo[12.3.1]octadecane-2,5,8,11-tetrone is sourced from PubChem (CID 154564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).