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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate

C77H86N6O7 — CID 156599639

About 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate

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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate (PubChem CID 156599639) has the molecular formula C77H86N6O7 and a molecular weight of 1207.57 g/mol. Its IUPAC name is 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate.

Molecular Properties

• Compound Name: 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate
• PubChem CID: 156599639
• Molecular Formula: C77H86N6O7
• Molecular Weight: 1207.57 g/mol
• Exact Mass: 1206.66
• IUPAC Name: 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate
• SMILES: Cc1cc(OC(=O)c2ccc(C(=O)NCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)ccc1-c1cn(C(Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
• InChI: InChI=1S/C44H50N4O5.C33H36N2O2/c1-28(2)52-42(51)39(24-30-13-11-10-12-14-30)48-27-38(46-47-48)37-20-19-36(21-29(37)3)53-41(50)33-17-15-32(16-18-33)40(49)45-26-31-22-34(43(4,5)6)25-35(23-31)44(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/h10-23,25,27-28,39H,24,26H2,1-9H3,(H,45,49);8-9,12-23H,1-7,10-11,24-25H2
• InChIKey: LHRPEPZIUQNESR-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.57
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate?

The IUPAC name of 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate (CID 156599639) is 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate.

What is the SMILES notation for 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate?

The canonical SMILES for 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate is Cc1cc(OC(=O)c2ccc(C(=O)NCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)ccc1-c1cn(C(Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2.

What is the InChIKey of 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate?

The InChIKey is LHRPEPZIUQNESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O5.C33H36N2O2/c1-28(2)52-42(51)39(24-30-13-11-10-12-14-30)48-27-38(46-47-48)37-20-19-36(21-29(37)3)53-41(50)33-17-15-32(16-18-33)40(49)45-26-31-22-34(43(4,5)6)25-35(23-31)44(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/h10-23,25,27-28,39H,24,26H2,1-9H3,(H,45,49);8-9,12-23H,1-7,10-11,24-25H2.

What are the key properties of 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate?

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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate has a molecular weight of 1207.57 g/mol, XLogP of 16.83, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-[(3,5-ditert-butylphenyl)methylcarbamoyl]benzoate is sourced from PubChem (CID 156599639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).