6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone

C59H91N5O11 — CID 22628914

About 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone

6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone (PubChem CID 22628914) has the molecular formula C59H91N5O11 and a molecular weight of 1046.40 g/mol. Its IUPAC name is 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone.

Molecular Properties

• Compound Name: 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone
• PubChem CID: 22628914
• Molecular Formula: C59H91N5O11
• Molecular Weight: 1046.40 g/mol
• Exact Mass: 1045.67
• IUPAC Name: 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone
• SMILES: CC(C)CC1C(=O)OC(Cc2ccc(CN3CCCCCC3=O)cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)CN(C)C(CC(C)C)C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)CN1C
• InChI: InChI=1S/C59H91N5O11/c1-38(2)29-47-56(68)74-51(33-44-21-17-15-18-22-44)54(66)62(13)49(31-40(5)6)58(70)72-43(10)36-61(12)48(30-39(3)4)57(69)75-52(34-45-24-26-46(27-25-45)37-64-28-20-16-19-23-53(64)65)55(67)63(14)50(32-41(7)8)59(71)73-42(9)35-60(47)11/h15,17-18,21-22,24-27,38-43,47-52H,16,19-20,23,28-37H2,1-14H3
• InChIKey: MOHYDGWZJATTCY-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 172.61 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.40
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

The IUPAC name of 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone (CID 22628914) is 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone.

What is the SMILES notation for 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

The canonical SMILES for 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone is CC(C)CC1C(=O)OC(Cc2ccc(CN3CCCCCC3=O)cc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)CN(C)C(CC(C)C)C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)CN1C.

What is the InChIKey of 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

The InChIKey is MOHYDGWZJATTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91N5O11/c1-38(2)29-47-56(68)74-51(33-44-21-17-15-18-22-44)54(66)62(13)49(31-40(5)6)58(70)72-43(10)36-61(12)48(30-39(3)4)57(69)75-52(34-45-24-26-46(27-25-45)37-64-28-20-16-19-23-53(64)65)55(67)63(14)50(32-41(7)8)59(71)73-42(9)35-60(47)11/h15,17-18,21-22,24-27,38-43,47-52H,16,19-20,23,28-37H2,1-14H3.

What are the key properties of 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone?

6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone has a molecular weight of 1046.40 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-18-[[4-[(2-oxoazepan-1-yl)methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,14,17,20-hexone is sourced from PubChem (CID 22628914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).