propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate

C74H72N8O14S4 — CID 159811045

About propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate

propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate (PubChem CID 159811045) has the molecular formula C74H72N8O14S4 and a molecular weight of 1425.70 g/mol. Its IUPAC name is propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate
• PubChem CID: 159811045
• Molecular Formula: C74H72N8O14S4
• Molecular Weight: 1425.70 g/mol
• Exact Mass: 1424.41
• IUPAC Name: propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate
• SMILES: CCCCCCCCCCCCS(=O)(=O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(S(=O)(=O)c2ccccc2C(=O)OC(C)C)cc1-6)c1cc(S(=O)(=O)c2ccccc2C(=O)OC(C)C)ccc51)-c1ccc(S(=O)(=O)c2ccccc2C(=O)OC(C)C)cc1-4
• InChI: InChI=1S/C74H72N8O14S4/c1-8-9-10-11-12-13-14-15-16-23-38-97(86,87)46-30-34-50-57(39-46)68-78-66(50)80-69-58-40-47(98(88,89)61-27-20-17-24-54(61)72(83)94-43(2)3)31-35-51(58)64(76-69)75-65-52-36-32-48(99(90,91)62-28-21-18-25-55(62)73(84)95-44(4)5)41-59(52)70(77-65)82-71-60-42-49(33-37-53(60)67(79-68)81-71)100(92,93)63-29-22-19-26-56(63)74(85)96-45(6)7/h17-22,24-37,39-45H,8-16,23,38H2,1-7H3,(H2,75,76,77,78,79,80,81,82)
• InChIKey: UVOKONUUTUMGEF-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 324.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.70
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate?

The IUPAC name of propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate (CID 159811045) is propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate.

What is the SMILES notation for propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate?

The canonical SMILES for propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate is CCCCCCCCCCCCS(=O)(=O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(S(=O)(=O)c2ccccc2C(=O)OC(C)C)cc1-6)c1cc(S(=O)(=O)c2ccccc2C(=O)OC(C)C)ccc51)-c1ccc(S(=O)(=O)c2ccccc2C(=O)OC(C)C)cc1-4.

What is the InChIKey of propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate?

The InChIKey is UVOKONUUTUMGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H72N8O14S4/c1-8-9-10-11-12-13-14-15-16-23-38-97(86,87)46-30-34-50-57(39-46)68-78-66(50)80-69-58-40-47(98(88,89)61-27-20-17-24-54(61)72(83)94-43(2)3)31-35-51(58)64(76-69)75-65-52-36-32-48(99(90,91)62-28-21-18-25-55(62)73(84)95-44(4)5)41-59(52)70(77-65)82-71-60-42-49(33-37-53(60)67(79-68)81-71)100(92,93)63-29-22-19-26-56(63)74(85)96-45(6)7/h17-22,24-37,39-45H,8-16,23,38H2,1-7H3,(H2,75,76,77,78,79,80,81,82).

What are the key properties of propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate?

propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate has a molecular weight of 1425.70 g/mol, XLogP of 14.76, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[33-dodecylsulfonyl-16,24-bis[(2-propan-2-yloxycarbonylphenyl)sulfonyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 159811045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).