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-(2,2-diphenylethylcarbamoyl)benzoate

C76H76N6O7 — CID 156599641

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-(2,2-diphenylethylcarbamoyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2)ccc1-c1cn(C(Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C43H40N4O5.C33H36N2O2/c1-29(2)51-43(50)40(26-31-13-7-4-8-14-31)47-28-39(45-46-47)37-24-23-36(25-30(37)3)52-42(49)35-21-19-34(20-22-35)41(48)44-27-38(32-15-9-5-10-16-32)33-17-11-6-12-18-33;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/h4-25,28-29,38,40H,26-27H2,1-3H3,(H,44,48);8-9,12-23H,1-7,10-11,24-25H2
InChIKeyDASWZIULCCUGKZ-UHFFFAOYSA-N
MW1185.48 g/mol
LogP15.87
Rot. Bonds13

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-(2,2-diphenylethylcarbamoyl)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-(2,2-diphenylethylcarbamoyl)benzoate (PubChem CID 156599641) has the molecular formula C76H76N6O7 and a molecular weight of 1185.48 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-(2,2-diphenylethylcarbamoyl)benzoate.

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-(2,2-diphenylethylcarbamoyl)benzoate
PubChem CID156599641
Molecular FormulaC76H76N6O7
Molecular Weight1185.48 g/mol
Exact Mass1184.58
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-(2,2-diphenylethylcarbamoyl)benzoate
SMILESCc1cc(OC(=O)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2)ccc1-c1cn(C(Cc2ccccc2)C(=O)OC(C)C)nn1.c1cc2nc(c1)-c1cccc(n1)-c1ccc(cc1)OCCCCCCCCOc1ccc(cc1)CCC2
InChIInChI=1S/C43H40N4O5.C33H36N2O2/c1-29(2)51-43(50)40(26-31-13-7-4-8-14-31)47-28-39(45-46-47)37-24-23-36(25-30(37)3)52-42(49)35-21-19-34(20-22-35)41(48)44-27-38(32-15-9-5-10-16-32)33-17-11-6-12-18-33;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/h4-25,28-29,38,40H,26-27H2,1-3H3,(H,44,48);8-9,12-23H,1-7,10-11,24-25H2
InChIKeyDASWZIULCCUGKZ-UHFFFAOYSA-N
XLogP15.87
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.48
LogP ≤ 515.87
H-Bond Donors ≤ 51
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;[3-methyl-4-[1-[(2S)-1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl]triazol-4-yl]phenyl] 4-(2,2-diphenylethylcarbamoyl)benzoate 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-(2,2-diphenylethylcarbamoyl)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-(2,2-diphenylethylcarbamoyl)benzoate (CID 156599641) 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-(2,2-diphenylethylcarbamoyl)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-(2,2-diphenylethylcarbamoyl)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-(2,2-diphenylethylcarbamoyl)benzoate is Cc1cc(OC(=O)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)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-(2,2-diphenylethylcarbamoyl)benzoate?
The InChIKey is DASWZIULCCUGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O5.C33H36N2O2/c1-29(2)51-43(50)40(26-31-13-7-4-8-14-31)47-28-39(45-46-47)37-24-23-36(25-30(37)3)52-42(49)35-21-19-34(20-22-35)41(48)44-27-38(32-15-9-5-10-16-32)33-17-11-6-12-18-33;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/h4-25,28-29,38,40H,26-27H2,1-3H3,(H,44,48);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-(2,2-diphenylethylcarbamoyl)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-(2,2-diphenylethylcarbamoyl)benzoate has a molecular weight of 1185.48 g/mol, XLogP of 15.87, 13 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-(2,2-diphenylethylcarbamoyl)benzoate is sourced from PubChem (CID 156599641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).