3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

C59H90N8O10 — CID 85150641

About 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone

3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 85150641) has the molecular formula C59H90N8O10 and a molecular weight of 1071.41 g/mol. Its IUPAC name is 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 85150641
• Molecular Formula: C59H90N8O10
• Molecular Weight: 1071.41 g/mol
• Exact Mass: 1070.68
• IUPAC Name: 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C1=O
• InChI: InChI=1S/C59H90N8O10/c1-17-39(12)46-57(74)64(14)47(35(4)5)52(69)60-42(31-34(2)3)55(72)66(16)49(37(8)9)59(76)77-50(38(10)11)58(75)65(15)48(36(6)7)53(70)61-43(32-40-25-20-18-21-26-40)54(71)63(13)45(33-41-27-22-19-23-28-41)56(73)67-30-24-29-44(67)51(68)62-46/h18-23,25-28,34-39,42-50H,17,24,29-33H2,1-16H3,(H,60,69)(H,61,70)(H,62,68)
• InChIKey: QXCOAWCHMCEXCZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 215.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1071.41
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 85150641) is 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is CCC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(C(C)C)N(C)C1=O.

What is the InChIKey of 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is QXCOAWCHMCEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H90N8O10/c1-17-39(12)46-57(74)64(14)47(35(4)5)52(69)60-42(31-34(2)3)55(72)66(16)49(37(8)9)59(76)77-50(38(10)11)58(75)65(15)48(36(6)7)53(70)61-43(32-40-25-20-18-21-26-40)54(71)63(13)45(33-41-27-22-19-23-28-41)56(73)67-30-24-29-44(67)51(68)62-46/h18-23,25-28,34-39,42-50H,17,24,29-33H2,1-16H3,(H,60,69)(H,61,70)(H,62,68).

What are the key properties of 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone?

3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1071.41 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dibenzyl-24-butan-2-yl-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,12,15,21-tetra(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 85150641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).