4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide

C36H50N6O4 — CID 166714799

About 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide

4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide (PubChem CID 166714799) has the molecular formula C36H50N6O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide.

Molecular Properties

• Compound Name: 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide
• PubChem CID: 166714799
• Molecular Formula: C36H50N6O4
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.39
• IUPAC Name: 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide
• SMILES: CCCC(=O)NCCOCCn1nnc2c1-c1ccccc1CN(C(=O)C(C)(CC)CC(C)(CC)C(=O)NCC)c1ccccc1-2
• InChI: InChI=1S/C36H50N6O4/c1-7-15-30(43)38-20-22-46-23-21-42-32-27-17-12-11-16-26(27)24-41(29-19-14-13-18-28(29)31(32)39-40-42)34(45)36(6,9-3)25-35(5,8-2)33(44)37-10-4/h11-14,16-19H,7-10,15,20-25H2,1-6H3,(H,37,44)(H,38,43)
• InChIKey: JMXXLGWSKBKBFD-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide?

The IUPAC name of 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide (CID 166714799) is 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide.

What is the SMILES notation for 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide?

The canonical SMILES for 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide is CCCC(=O)NCCOCCn1nnc2c1-c1ccccc1CN(C(=O)C(C)(CC)CC(C)(CC)C(=O)NCC)c1ccccc1-2.

What is the InChIKey of 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide?

The InChIKey is JMXXLGWSKBKBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O4/c1-7-15-30(43)38-20-22-46-23-21-42-32-27-17-12-11-16-26(27)24-41(29-19-14-13-18-28(29)31(32)39-40-42)34(45)36(6,9-3)25-35(5,8-2)33(44)37-10-4/h11-14,16-19H,7-10,15,20-25H2,1-6H3,(H,37,44)(H,38,43).

What are the key properties of 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide?

4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide has a molecular weight of 630.83 g/mol, XLogP of 5.75, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-(butanoylamino)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene-13-carbonyl]-N,2-diethyl-2,4-dimethylhexanamide is sourced from PubChem (CID 166714799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).