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-butylphenoxy)butanoate

C72H85N5O7 — CID 156599638

IUPAC19,28-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-butylphenoxy)butanoate
SMILESCc1cc(OC(=O)CCCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-c1cn([C@@H](Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C39H49N3O5.C33H36N2O2/c1-26(2)46-37(44)35(21-28-14-11-10-12-15-28)42-25-34(40-41-42)33-18-17-31(20-27(33)3)47-36(43)16-13-19-45-32-23-29(38(4,5)6)22-30(24-32)39(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/h10-12,14-15,17-18,20,22-26,35H,13,16,19,21H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t35-;/m0./s1
InChIKeyNVTUGESIXUVARG-XLQCLRHOSA-N
MW1132.50 g/mol
LogP16.45
Rot. Bonds12

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-butylphenoxy)butanoate

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-butylphenoxy)butanoate (PubChem CID 156599638) has the molecular formula C72H85N5O7 and a molecular weight of 1132.50 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-butylphenoxy)butanoate.

Molecular Properties

Compound Name19,28-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-butylphenoxy)butanoate
PubChem CID156599638
Molecular FormulaC72H85N5O7
Molecular Weight1132.50 g/mol
Exact Mass1131.64
IUPAC Name19,28-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-butylphenoxy)butanoate
SMILESCc1cc(OC(=O)CCCOc2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1-c1cn([C@@H](Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C39H49N3O5.C33H36N2O2/c1-26(2)46-37(44)35(21-28-14-11-10-12-15-28)42-25-34(40-41-42)33-18-17-31(20-27(33)3)47-36(43)16-13-19-45-32-23-29(38(4,5)6)22-30(24-32)39(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/h10-12,14-15,17-18,20,22-26,35H,13,16,19,21H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t35-;/m0./s1
InChIKeyNVTUGESIXUVARG-XLQCLRHOSA-N
XLogP16.45
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.50
LogP ≤ 516.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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-butylphenoxy)butanoate with MolForge

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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-butylphenoxy)butanoate?
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-butylphenoxy)butanoate (CID 156599638) 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-butylphenoxy)butanoate.
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-butylphenoxy)butanoate?
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-butylphenoxy)butanoate is Cc1cc(OC(=O)CCCOc2cc(C(C)(C)C)cc(C(C)(C)C)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 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-butylphenoxy)butanoate?
The InChIKey is NVTUGESIXUVARG-XLQCLRHOSA-N. The full InChI is InChI=1S/C39H49N3O5.C33H36N2O2/c1-26(2)46-37(44)35(21-28-14-11-10-12-15-28)42-25-34(40-41-42)33-18-17-31(20-27(33)3)47-36(43)16-13-19-45-32-23-29(38(4,5)6)22-30(24-32)39(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/h10-12,14-15,17-18,20,22-26,35H,13,16,19,21H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t35-;/m0./s1.
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-butylphenoxy)butanoate?
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-butylphenoxy)butanoate has a molecular weight of 1132.50 g/mol, XLogP of 16.45, 12 rotatable bonds, 0 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-butylphenoxy)butanoate is sourced from PubChem (CID 156599638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).