benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)

C145H224N20O20 — CID 159063805

About benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)

benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid) (PubChem CID 159063805) has the molecular formula C145H224N20O20 and a molecular weight of 2567.51 g/mol. Its IUPAC name is benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid).

Molecular Properties

• Compound Name: benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)
• PubChem CID: 159063805
• Molecular Formula: C145H224N20O20
• Molecular Weight: 2567.51 g/mol
• Exact Mass: 2565.71
• IUPAC Name: benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)
• SMILES: Cc1ccc(CC2CN3CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC(C)(C)C)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC(C)(C)C)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(CCc4ccccc4)CCN(CCN(CC(=O)OCc4ccccc4)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(COC=O)CCN(CCN(CC(=O)O)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(COC=O)CCN(CCN(CC(=O)O)CC3)C2)cc1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C36H48N4O2.2C30H52N4O2.2C23H36N4O4.3CO2/c1-31-12-14-33(15-13-31)26-35-27-38-20-18-37(17-16-32-8-4-2-5-9-32)19-21-39(28-35)23-25-40(24-22-38)29-36(41)42-30-34-10-6-3-7-11-34;2*1-25-8-10-26(11-9-25)20-27-21-31-12-14-33(23-28(35)36-30(5,6)7)15-13-32(22-27)17-19-34(18-16-31)24-29(2,3)4;2*1-20-2-4-21(5-3-20)14-22-15-24-6-8-26(17-23(29)30)9-7-25(16-22)11-13-27(12-10-24)18-31-19-28;3*2-1-3/h2-15,35H,16-30H2,1H3;2*8-11,27H,12-24H2,1-7H3;2*2-5,19,22H,6-18H2,1H3,(H,29,30)
• InChIKey: JYULLZGKSGIHKM-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 373.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 33
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2567.51
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)?

The IUPAC name of benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid) (CID 159063805) is benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid).

What is the SMILES notation for benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)?

The canonical SMILES for benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid) is Cc1ccc(CC2CN3CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC(C)(C)C)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(CC(=O)OC(C)(C)C)CCN(CCN(CC(C)(C)C)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(CCc4ccccc4)CCN(CCN(CC(=O)OCc4ccccc4)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(COC=O)CCN(CCN(CC(=O)O)CC3)C2)cc1.Cc1ccc(CC2CN3CCN(COC=O)CCN(CCN(CC(=O)O)CC3)C2)cc1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)?

The InChIKey is JYULLZGKSGIHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O2.2C30H52N4O2.2C23H36N4O4.3CO2/c1-31-12-14-33(15-13-31)26-35-27-38-20-18-37(17-16-32-8-4-2-5-9-32)19-21-39(28-35)23-25-40(24-22-38)29-36(41)42-30-34-10-6-3-7-11-34;2*1-25-8-10-26(11-9-25)20-27-21-31-12-14-33(23-28(35)36-30(5,6)7)15-13-32(22-27)17-19-34(18-16-31)24-29(2,3)4;2*1-20-2-4-21(5-3-20)14-22-15-24-6-8-26(17-23(29)30)9-7-25(16-22)11-13-27(12-10-24)18-31-19-28;3*2-1-3/h2-15,35H,16-30H2,1H3;2*8-11,27H,12-24H2,1-7H3;2*2-5,19,22H,6-18H2,1H3,(H,29,30);;;.

What are the key properties of benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid)?

benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid) has a molecular weight of 2567.51 g/mol, XLogP of 11.39, 33 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[14-[(4-methylphenyl)methyl]-10-(2-phenylethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate;bis(tert-butyl 2-[10-(2,2-dimethylpropyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetate);tris(carbon dioxide);bis(2-[10-(formyloxymethyl)-14-[(4-methylphenyl)methyl]-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid) is sourced from PubChem (CID 159063805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).