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

C34H55N5O5 — CID 11284974

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

(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (PubChem CID 11284974) has the molecular formula C34H55N5O5 and a molecular weight of 613.84 g/mol. Its IUPAC name is (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

Molecular Properties

• Compound Name: (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
• PubChem CID: 11284974
• Molecular Formula: C34H55N5O5
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.42
• IUPAC Name: (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-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)N(C)[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C34H55N5O5/c1-20(2)16-26-33(43)38(9)28(18-22(5)6)31(41)35-25(19-24-14-12-11-13-15-24)30(40)36-27(17-21(3)4)34(44)39(10)29(23(7)8)32(42)37-26/h11-15,20-23,25-29H,16-19H2,1-10H3,(H,35,41)(H,36,40)(H,37,42)/t25-,26-,27-,28-,29-/m1/s1
• InChIKey: IXZLPQKYSJJYOP-HWVUQVAQSA-N
• XLogP: 3.15
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone (CID 11284974) is (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone.

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

The canonical SMILES for (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-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)N(C)[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N1C.

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

The InChIKey is IXZLPQKYSJJYOP-HWVUQVAQSA-N. The full InChI is InChI=1S/C34H55N5O5/c1-20(2)16-26-33(43)38(9)28(18-22(5)6)31(41)35-25(19-24-14-12-11-13-15-24)30(40)36-27(17-21(3)4)34(44)39(10)29(23(7)8)32(42)37-26/h11-15,20-23,25-29H,16-19H2,1-10H3,(H,35,41)(H,36,40)(H,37,42)/t25-,26-,27-,28-,29-/m1/s1.

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

(3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone has a molecular weight of 613.84 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12R,15R)-12-benzyl-1,7-dimethyl-3,9,15-tris(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 11284974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).