4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate

C72H80N12O18 — CID 129085874

IUPAC4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOC(=O)CCc1nc(-c2cccc(C3=NOC(c4cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C(C)CC)n7)c6)no5)cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C(C)CC)n7)c6)no5)c4)N3)c2)no1
InChIInChI=1S/C72H80N12O18/c1-7-43(4)70(88)94-34-13-10-31-91-58(85)28-25-55-73-61(79-97-55)46-19-16-22-49(37-46)64-76-67(100-82-64)52-40-53(68-77-65(83-101-68)50-23-17-20-47(38-50)62-74-56(98-80-62)26-29-59(86)92-32-11-14-35-95-71(89)44(5)8-2)42-54(41-52)69-78-66(84-102-69)51-24-18-21-48(39-51)63-75-57(99-81-63)27-30-60(87)93-33-12-15-36-96-72(90)45(6)9-3/h16-24,37-45,67H,7-15,25-36H2,1-6H3,(H,76,82)
InChIKeyPNJKDJFZTXFGPU-UHFFFAOYSA-N
MW1401.50 g/mol
LogP11.79
Rot. Bonds39

About 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate

4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate (PubChem CID 129085874) has the molecular formula C72H80N12O18 and a molecular weight of 1401.50 g/mol. Its IUPAC name is 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate.

Molecular Properties

Compound Name4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate
PubChem CID129085874
Molecular FormulaC72H80N12O18
Molecular Weight1401.50 g/mol
Exact Mass1400.57
IUPAC Name4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCCCOC(=O)CCc1nc(-c2cccc(C3=NOC(c4cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C(C)CC)n7)c6)no5)cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C(C)CC)n7)c6)no5)c4)N3)c2)no1
InChIInChI=1S/C72H80N12O18/c1-7-43(4)70(88)94-34-13-10-31-91-58(85)28-25-55-73-61(79-97-55)46-19-16-22-49(37-46)64-76-67(100-82-64)52-40-53(68-77-65(83-101-68)50-23-17-20-47(38-50)62-74-56(98-80-62)26-29-59(86)92-32-11-14-35-95-71(89)44(5)8-2)42-54(41-52)69-78-66(84-102-69)51-24-18-21-48(39-51)63-75-57(99-81-63)27-30-60(87)93-33-12-15-36-96-72(90)45(6)9-3/h16-24,37-45,67H,7-15,25-36H2,1-6H3,(H,76,82)
InChIKeyPNJKDJFZTXFGPU-UHFFFAOYSA-N
XLogP11.79
TPSA386.02 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.50
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate?
The IUPAC name of 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate (CID 129085874) is 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate.
What is the SMILES notation for 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate?
The canonical SMILES for 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate is CCC(C)C(=O)OCCCCOC(=O)CCc1nc(-c2cccc(C3=NOC(c4cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C(C)CC)n7)c6)no5)cc(-c5nc(-c6cccc(-c7noc(CCC(=O)OCCCCOC(=O)C(C)CC)n7)c6)no5)c4)N3)c2)no1.
What is the InChIKey of 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate?
The InChIKey is PNJKDJFZTXFGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80N12O18/c1-7-43(4)70(88)94-34-13-10-31-91-58(85)28-25-55-73-61(79-97-55)46-19-16-22-49(37-46)64-76-67(100-82-64)52-40-53(68-77-65(83-101-68)50-23-17-20-47(38-50)62-74-56(98-80-62)26-29-59(86)92-32-11-14-35-95-71(89)44(5)8-2)42-54(41-52)69-78-66(84-102-69)51-24-18-21-48(39-51)63-75-57(99-81-63)27-30-60(87)93-33-12-15-36-96-72(90)45(6)9-3/h16-24,37-45,67H,7-15,25-36H2,1-6H3,(H,76,82).
What are the key properties of 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate?
4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate has a molecular weight of 1401.50 g/mol, XLogP of 11.79, 39 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-[5-[3,5-bis[3-[3-[5-[3-[4-(2-methylbutanoyloxy)butoxy]-3-oxopropyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-4,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoyloxy]butyl 2-methylbutanoate is sourced from PubChem (CID 129085874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).