benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate

C46H61N3O7 — CID 58060887

About benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate

benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate (PubChem CID 58060887) has the molecular formula C46H61N3O7 and a molecular weight of 768.01 g/mol. Its IUPAC name is benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate.

Molecular Properties

• Compound Name: benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate
• PubChem CID: 58060887
• Molecular Formula: C46H61N3O7
• Molecular Weight: 768.01 g/mol
• Exact Mass: 767.45
• IUPAC Name: benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate
• SMILES: CC(C)CCOc1cc(NC(=O)C2CCCCC2C)cc(C(=O)NC2CCCCC2C(=O)Nc2cc(OCCC(C)C)cc(C(=O)OCc3ccccc3)c2)c1
• InChI: InChI=1S/C46H61N3O7/c1-30(2)19-21-54-38-25-34(23-36(27-38)47-44(51)40-16-10-9-13-32(40)5)43(50)49-42-18-12-11-17-41(42)45(52)48-37-24-35(26-39(28-37)55-22-20-31(3)4)46(53)56-29-33-14-7-6-8-15-33/h6-8,14-15,23-28,30-32,40-42H,9-13,16-22,29H2,1-5H3,(H,47,51)(H,48,52)(H,49,50)
• InChIKey: CTCZNYLXTINSFG-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.01
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate?

The IUPAC name of benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate (CID 58060887) is benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate.

What is the SMILES notation for benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate?

The canonical SMILES for benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate is CC(C)CCOc1cc(NC(=O)C2CCCCC2C)cc(C(=O)NC2CCCCC2C(=O)Nc2cc(OCCC(C)C)cc(C(=O)OCc3ccccc3)c2)c1.

What is the InChIKey of benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate?

The InChIKey is CTCZNYLXTINSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N3O7/c1-30(2)19-21-54-38-25-34(23-36(27-38)47-44(51)40-16-10-9-13-32(40)5)43(50)49-42-18-12-11-17-41(42)45(52)48-37-24-35(26-39(28-37)55-22-20-31(3)4)46(53)56-29-33-14-7-6-8-15-33/h6-8,14-15,23-28,30-32,40-42H,9-13,16-22,29H2,1-5H3,(H,47,51)(H,48,52)(H,49,50).

What are the key properties of benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate?

benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate has a molecular weight of 768.01 g/mol, XLogP of 9.59, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-(3-methylbutoxy)-5-[[2-[[3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoyl]amino]cyclohexanecarbonyl]amino]benzoate is sourced from PubChem (CID 58060887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).