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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate

C86H97N5O8 — CID 156599627

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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
SMILESCc1cc(COC(=O)c2cc(OCCCCOc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3)c2)ccc1-c1cn([C@@H](Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C53H61N3O6.C33H36N2O2/c1-36(2)62-51(58)49(27-38-18-12-10-13-19-38)56-34-48(54-55-56)47-23-22-39(26-37(47)3)35-61-50(57)42-28-41(40-20-14-11-15-21-40)29-45(30-42)59-24-16-17-25-60-46-32-43(52(4,5)6)31-44(33-46)53(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/h10-15,18-23,26,28-34,36,49H,16-17,24-25,27,35H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t49-;/m0./s1
InChIKeyHCAAMATWKIOCHS-YPZRYCBOSA-N
MW1328.75 g/mol
LogP19.94
Rot. Bonds17

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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate

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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate (PubChem CID 156599627) has the molecular formula C86H97N5O8 and a molecular weight of 1328.75 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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate.

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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
PubChem CID156599627
Molecular FormulaC86H97N5O8
Molecular Weight1328.75 g/mol
Exact Mass1327.73
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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate
SMILESCc1cc(COC(=O)c2cc(OCCCCOc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3)c2)ccc1-c1cn([C@@H](Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C53H61N3O6.C33H36N2O2/c1-36(2)62-51(58)49(27-38-18-12-10-13-19-38)56-34-48(54-55-56)47-23-22-39(26-37(47)3)35-61-50(57)42-28-41(40-20-14-11-15-21-40)29-45(30-42)59-24-16-17-25-60-46-32-43(52(4,5)6)31-44(33-46)53(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/h10-15,18-23,26,28-34,36,49H,16-17,24-25,27,35H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t49-;/m0./s1
InChIKeyHCAAMATWKIOCHS-YPZRYCBOSA-N
XLogP19.94
TPSA146.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.75
LogP ≤ 519.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate 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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate (CID 156599627) 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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate.
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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate is Cc1cc(COC(=O)c2cc(OCCCCOc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3)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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
The InChIKey is HCAAMATWKIOCHS-YPZRYCBOSA-N. The full InChI is InChI=1S/C53H61N3O6.C33H36N2O2/c1-36(2)62-51(58)49(27-38-18-12-10-13-19-38)56-34-48(54-55-56)47-23-22-39(26-37(47)3)35-61-50(57)42-28-41(40-20-14-11-15-21-40)29-45(30-42)59-24-16-17-25-60-46-32-43(52(4,5)6)31-44(33-46)53(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/h10-15,18-23,26,28-34,36,49H,16-17,24-25,27,35H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t49-;/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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate?
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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate has a molecular weight of 1328.75 g/mol, XLogP of 19.94, 17 rotatable bonds, 0 hydrogen bond donors, and 13 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]methyl 3-[4-(3,5-ditert-butylphenoxy)butoxy]-5-phenylbenzoate is sourced from PubChem (CID 156599627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).