2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

C37H49N5O7 — CID 167260117

About 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate

2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (PubChem CID 167260117) has the molecular formula C37H49N5O7 and a molecular weight of 675.83 g/mol. Its IUPAC name is 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
• PubChem CID: 167260117
• Molecular Formula: C37H49N5O7
• Molecular Weight: 675.83 g/mol
• Exact Mass: 675.36
• IUPAC Name: 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate
• SMILES: COCCOC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCC(C)(C)C(=O)C(C)C)c1ccccc1-2
• InChI: InChI=1S/C37H49N5O7/c1-25(2)35(46)36(3,4)24-49-37(5,6)18-19-38-30(43)16-17-31(44)41-22-26-12-8-9-13-27(26)34-33(28-14-10-11-15-29(28)41)39-40-42(34)23-32(45)48-21-20-47-7/h8-15,25H,16-24H2,1-7H3,(H,38,43)
• InChIKey: CVGSSIFRTYNSGU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 141.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.83
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
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 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

The IUPAC name of 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate (CID 167260117) is 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate.

What is the SMILES notation for 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

The canonical SMILES for 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is COCCOC(=O)Cn1nnc2c1-c1ccccc1CN(C(=O)CCC(=O)NCCC(C)(C)OCC(C)(C)C(=O)C(C)C)c1ccccc1-2.

What is the InChIKey of 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

The InChIKey is CVGSSIFRTYNSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O7/c1-25(2)35(46)36(3,4)24-49-37(5,6)18-19-38-30(43)16-17-31(44)41-22-26-12-8-9-13-27(26)34-33(28-14-10-11-15-29(28)41)39-40-42(34)23-32(45)48-21-20-47-7/h8-15,25H,16-24H2,1-7H3,(H,38,43).

What are the key properties of 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate?

2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate has a molecular weight of 675.83 g/mol, XLogP of 4.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[13-[4-[[3-methyl-3-(2,2,4-trimethyl-3-oxopentoxy)butyl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]acetate is sourced from PubChem (CID 167260117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).