methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate

C45H58ClN3O6 — CID 67093814

About methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate

methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate (PubChem CID 67093814) has the molecular formula C45H58ClN3O6 and a molecular weight of 772.43 g/mol. Its IUPAC name is methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate
• PubChem CID: 67093814
• Molecular Formula: C45H58ClN3O6
• Molecular Weight: 772.43 g/mol
• Exact Mass: 771.40
• IUPAC Name: methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC
• InChI: InChI=1S/C45H58ClN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(50)49-40(43(52)54-4)35-48-44(53)45(2,3)55-39-31-25-36(26-32-39)33-34-47-42(51)37-27-29-38(46)30-28-37/h6-7,9-10,12-13,15-16,18-19,21-22,25-32,40H,5,8,11,14,17,20,23-24,33-35H2,1-4H3,(H,47,51)(H,48,53)(H,49,50)
• InChIKey: WUHFKCSFRUGEAY-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.43
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate?

The IUPAC name of methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate (CID 67093814) is methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate.

What is the SMILES notation for methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate?

The canonical SMILES for methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)OC.

What is the InChIKey of methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate?

The InChIKey is WUHFKCSFRUGEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58ClN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-41(50)49-40(43(52)54-4)35-48-44(53)45(2,3)55-39-31-25-36(26-32-39)33-34-47-42(51)37-27-29-38(46)30-28-37/h6-7,9-10,12-13,15-16,18-19,21-22,25-32,40H,5,8,11,14,17,20,23-24,33-35H2,1-4H3,(H,47,51)(H,48,53)(H,49,50).

What are the key properties of methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate?

methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate has a molecular weight of 772.43 g/mol, XLogP of 8.72, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate is sourced from PubChem (CID 67093814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).