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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate

C70H81N5O7 — CID 156599629

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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate
SMILESCc1cc(OC(=O)COc2cc(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/C37H45N3O5.C33H36N2O2/c1-24(2)44-35(42)33(18-26-13-11-10-12-14-26)40-22-32(38-39-40)31-16-15-29(17-25(31)3)45-34(41)23-43-30-20-27(36(4,5)6)19-28(21-30)37(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/h10-17,19-22,24,33H,18,23H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t33-;/m0./s1
InChIKeyVEBTVLBSXTUSID-WAQYZQTGSA-N
MW1104.45 g/mol
LogP15.67
Rot. Bonds10

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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate

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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 156599629) has the molecular formula C70H81N5O7 and a molecular weight of 1104.45 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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate.

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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate
PubChem CID156599629
Molecular FormulaC70H81N5O7
Molecular Weight1104.45 g/mol
Exact Mass1103.61
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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate
SMILESCc1cc(OC(=O)COc2cc(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/C37H45N3O5.C33H36N2O2/c1-24(2)44-35(42)33(18-26-13-11-10-12-14-26)40-22-32(38-39-40)31-16-15-29(17-25(31)3)45-34(41)23-43-30-20-27(36(4,5)6)19-28(21-30)37(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/h10-17,19-22,24,33H,18,23H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t33-;/m0./s1
InChIKeyVEBTVLBSXTUSID-WAQYZQTGSA-N
XLogP15.67
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.45
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate 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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate?
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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate (CID 156599629) 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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate.
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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate?
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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate is Cc1cc(OC(=O)COc2cc(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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate?
The InChIKey is VEBTVLBSXTUSID-WAQYZQTGSA-N. The full InChI is InChI=1S/C37H45N3O5.C33H36N2O2/c1-24(2)44-35(42)33(18-26-13-11-10-12-14-26)40-22-32(38-39-40)31-16-15-29(17-25(31)3)45-34(41)23-43-30-20-27(36(4,5)6)19-28(21-30)37(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/h10-17,19-22,24,33H,18,23H2,1-9H3;8-9,12-23H,1-7,10-11,24-25H2/t33-;/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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate?
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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 1104.45 g/mol, XLogP of 15.67, 10 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;propan-2-yl (2S)-2-[4-[4-[2-(3,5-ditert-butylphenoxy)acetyl]oxy-2-methylphenyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 156599629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).