N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide

C49H61N5O4 — CID 164623592

IUPACN-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C49H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-30-50-49(56)48-42-17-14-16-41(34-42)40-22-28-46(29-23-40)58-36-43-35-53(52-51-43)31-15-32-57-45-26-18-38(19-27-45)33-47(55)54(48)44-24-20-39(21-25-44)37(2)3/h14,16-29,34-35,37,48H,4-13,15,30-33,36H2,1-3H3,(H,50,56)
InChIKeyMVLUJMVWWLJCMV-UHFFFAOYSA-N
MW784.06 g/mol
LogP10.78
Rot. Bonds14

About N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide

N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide (PubChem CID 164623592) has the molecular formula C49H61N5O4 and a molecular weight of 784.06 g/mol. Its IUPAC name is N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide.

Molecular Properties

Compound NameN-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
PubChem CID164623592
Molecular FormulaC49H61N5O4
Molecular Weight784.06 g/mol
Exact Mass783.47
IUPAC NameN-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide
SMILESCCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1c1ccc(C(C)C)cc1
InChIInChI=1S/C49H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-30-50-49(56)48-42-17-14-16-41(34-42)40-22-28-46(29-23-40)58-36-43-35-53(52-51-43)31-15-32-57-45-26-18-38(19-27-45)33-47(55)54(48)44-24-20-39(21-25-44)37(2)3/h14,16-29,34-35,37,48H,4-13,15,30-33,36H2,1-3H3,(H,50,56)
InChIKeyMVLUJMVWWLJCMV-UHFFFAOYSA-N
XLogP10.78
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.06
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The IUPAC name of N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide (CID 164623592) is N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide.
What is the SMILES notation for N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The canonical SMILES for N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide is CCCCCCCCCCCCNC(=O)C1c2cccc(c2)-c2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)CC(=O)N1c1ccc(C(C)C)cc1.
What is the InChIKey of N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
The InChIKey is MVLUJMVWWLJCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61N5O4/c1-4-5-6-7-8-9-10-11-12-13-30-50-49(56)48-42-17-14-16-41(34-42)40-22-28-46(29-23-40)58-36-43-35-53(52-51-43)31-15-32-57-45-26-18-38(19-27-45)33-47(55)54(48)44-24-20-39(21-25-44)37(2)3/h14,16-29,34-35,37,48H,4-13,15,30-33,36H2,1-3H3,(H,50,56).
What are the key properties of N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide?
N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide has a molecular weight of 784.06 g/mol, XLogP of 10.78, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-9-oxo-8-(4-propan-2-ylphenyl)-15,24-dioxa-8,19,20,21-tetrazapentacyclo[23.2.2.211,14.12,6.119,22]tritriaconta-1(28),2(33),3,5,11,13,20,22(30),25(29),26,31-undecaene-7-carboxamide is sourced from PubChem (CID 164623592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).