4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide

C41H60N6O7 — CID 167068754

About 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide

4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide (PubChem CID 167068754) has the molecular formula C41H60N6O7 and a molecular weight of 748.97 g/mol. Its IUPAC name is 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide
• PubChem CID: 167068754
• Molecular Formula: C41H60N6O7
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.45
• IUPAC Name: 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide
• SMILES: COCCOCC(O)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(C)CC(C)C)c1ccccc1-2
• InChI: InChI=1S/C41H60N6O7/c1-28(2)25-29(3)43-39(51)40(4,5)20-22-54-41(6,7)19-21-42-34(48)17-18-35(49)46-26-30-13-9-10-14-31(30)38-37(32-15-11-12-16-33(32)46)44-45-47(38)36(50)27-53-24-23-52-8/h9-16,28-29,36,50H,17-27H2,1-8H3,(H,42,48)(H,43,51)
• InChIKey: UAOTZXFEVJFKNI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 157.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide?

The IUPAC name of 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide (CID 167068754) is 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide.

What is the SMILES notation for 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide?

The canonical SMILES for 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide is COCCOCC(O)n1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCCC(C)(C)C(=O)NC(C)CC(C)C)c1ccccc1-2.

What is the InChIKey of 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide?

The InChIKey is UAOTZXFEVJFKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O7/c1-28(2)25-29(3)43-39(51)40(4,5)20-22-54-41(6,7)19-21-42-34(48)17-18-35(49)46-26-30-13-9-10-14-31(30)38-37(32-15-11-12-16-33(32)46)44-45-47(38)36(50)27-53-24-23-52-8/h9-16,28-29,36,50H,17-27H2,1-8H3,(H,42,48)(H,43,51).

What are the key properties of 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide?

4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide has a molecular weight of 748.97 g/mol, XLogP of 5.66, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-[1-hydroxy-2-(2-methoxyethoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxy-2,2-dimethyl-N-(4-methylpentan-2-yl)butanamide is sourced from PubChem (CID 167068754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).