7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate

C53H57N5O8-2 — CID 123586793

About 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate

7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate (PubChem CID 123586793) has the molecular formula C53H57N5O8-2 and a molecular weight of 892.07 g/mol. Its IUPAC name is 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate.

Molecular Properties

• Compound Name: 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
• PubChem CID: 123586793
• Molecular Formula: C53H57N5O8-2
• Molecular Weight: 892.07 g/mol
• Exact Mass: 891.42
• IUPAC Name: 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate
• SMILES: CCCN(CCOCC(C)=O)c1ccc(C2=C([O-])C(C)C2[O-])cc1.Cc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O
• InChI: InChI=1S/C34H32N4O4.C19H26NO4/c1-21-11-27-15-28(12-21)32(40)36-18-24-5-9-26(10-6-24)20-38-34(42)30-14-22(2)13-29(16-30)33(41)37-19-25-7-3-23(4-8-25)17-35-31(27)39;1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23/h3-16H,17-20H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42);5-8,14,18,23H,4,9-12H2,1-3H3/q;-1/p-1
• InChIKey: MNPPTDRHEFCFQK-UHFFFAOYSA-M
• XLogP: 5.30
• TPSA: 192.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.07
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?

The IUPAC name of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate (CID 123586793) is 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate.

What is the SMILES notation for 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?

The canonical SMILES for 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate is CCCN(CCOCC(C)=O)c1ccc(C2=C([O-])C(C)C2[O-])cc1.Cc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O.

What is the InChIKey of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?

The InChIKey is MNPPTDRHEFCFQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H32N4O4.C19H26NO4/c1-21-11-27-15-28(12-21)32(40)36-18-24-5-9-26(10-6-24)20-38-34(42)30-14-22(2)13-29(16-30)33(41)37-19-25-7-3-23(4-8-25)17-35-31(27)39;1-4-9-20(10-11-24-12-13(2)21)16-7-5-15(6-8-16)17-18(22)14(3)19(17)23/h3-16H,17-20H2,1-2H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42);5-8,14,18,23H,4,9-12H2,1-3H3/q;-1/p-1.

What are the key properties of 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate?

7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate has a molecular weight of 892.07 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-dimethyl-3,11,18,26-tetrazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone;4-methyl-2-[4-[2-(2-oxopropoxy)ethyl-propylamino]phenyl]cyclobutene-1,3-diolate is sourced from PubChem (CID 123586793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).