3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane

C80H90N8O8 — CID 156599644

About 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane

3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane (PubChem CID 156599644) has the molecular formula C80H90N8O8 and a molecular weight of 1291.65 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane.

Molecular Properties

• Compound Name: 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane
• PubChem CID: 156599644
• Molecular Formula: C80H90N8O8
• Molecular Weight: 1291.65 g/mol
• Exact Mass: 1290.69
• IUPAC Name: 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane
• SMILES: C.Cc1cc(COC(=O)c2cc(C(=O)O)cc(-n3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)c2)ccc1-c1cn([C@@H](Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C46H50N6O6.C33H36N2O2.CH4/c1-28(2)58-44(56)41(18-30-13-11-10-12-14-30)52-26-40(48-50-52)38-16-15-31(17-29(38)3)27-57-43(55)34-19-33(42(53)54)22-37(23-34)51-25-39(47-49-51)32-20-35(45(4,5)6)24-36(21-32)46(7,8)9;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;/h10-17,19-26,28,41H,18,27H2,1-9H3,(H,53,54);8-9,12-23H,1-7,10-11,24-25H2;1H4/t41-;;/m0../s1
• InChIKey: VOZFJMZWROPLRE-JWTRJZGHSA-N
• XLogP: 17.62
• TPSA: 195.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.65
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane?

The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane (CID 156599644) is 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane.

What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane?

The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane is C.Cc1cc(COC(=O)c2cc(C(=O)O)cc(-n3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nn3)c2)ccc1-c1cn([C@@H](Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.

What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane?

The InChIKey is VOZFJMZWROPLRE-JWTRJZGHSA-N. The full InChI is InChI=1S/C46H50N6O6.C33H36N2O2.CH4/c1-28(2)58-44(56)41(18-30-13-11-10-12-14-30)52-26-40(48-50-52)38-16-15-31(17-29(38)3)27-57-43(55)34-19-33(42(53)54)22-37(23-34)51-25-39(47-49-51)32-20-35(45(4,5)6)24-36(21-32)46(7,8)9;1-2-4-6-25-37-30-22-18-27(19-23-30)31-13-9-15-33(35-31)32-14-8-12-28(34-32)11-7-10-26-16-20-29(21-17-26)36-24-5-3-1;/h10-17,19-26,28,41H,18,27H2,1-9H3,(H,53,54);8-9,12-23H,1-7,10-11,24-25H2;1H4/t41-;;/m0../s1.

What are the key properties of 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane?

3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane has a molecular weight of 1291.65 g/mol, XLogP of 17.62, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,5-ditert-butylphenyl)triazol-1-yl]-5-[[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl]methoxycarbonyl]benzoic acid;19,28-dioxa-36,37-diazapentacyclo[27.2.2.215,18.12,6.17,11]heptatriaconta-1(31),2(37),3,5,7,9,11(36),15(35),16,18(34),29,32-dodecaene;methane is sourced from PubChem (CID 156599644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).