(3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone

C33H52N4O6 — CID 22297867

About (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone

(3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 22297867) has the molecular formula C33H52N4O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 22297867
• Molecular Formula: C33H52N4O6
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.39
• IUPAC Name: (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone
• SMILES: CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C33H52N4O6/c1-19(2)15-25-33(42)43-27(17-21(5)6)31(40)36-28(22(7)8)32(41)37(9)26(16-20(3)4)30(39)34-24(29(38)35-25)18-23-13-11-10-12-14-23/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-/m1/s1
• InChIKey: YMJKISFVUDJIHL-JQPIIJRMSA-N
• XLogP: 3.23
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The IUPAC name of (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone (CID 22297867) is (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone.

What is the SMILES notation for (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The canonical SMILES for (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone is CC(C)C[C@@H]1C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)O[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?

The InChIKey is YMJKISFVUDJIHL-JQPIIJRMSA-N. The full InChI is InChI=1S/C33H52N4O6/c1-19(2)15-25-33(42)43-27(17-21(5)6)31(40)36-28(22(7)8)32(41)37(9)26(16-20(3)4)30(39)34-24(29(38)35-25)18-23-13-11-10-12-14-23/h10-14,19-22,24-28H,15-18H2,1-9H3,(H,34,39)(H,35,38)(H,36,40)/t24-,25-,26-,27-,28-/m1/s1.

What are the key properties of (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone?

(3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 600.80 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12R,15R)-6-benzyl-10-methyl-3,9,15-tris(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 22297867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).