methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate

C52H49F2N3O16 — CID 58040955

About methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate

methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate (PubChem CID 58040955) has the molecular formula C52H49F2N3O16 and a molecular weight of 1009.96 g/mol. Its IUPAC name is methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
• PubChem CID: 58040955
• Molecular Formula: C52H49F2N3O16
• Molecular Weight: 1009.96 g/mol
• Exact Mass: 1009.31
• IUPAC Name: methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3cc(F)c(C)cc3Oc3cc(OC(C)=O)c(F)cc32)ccc1N(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C52H49F2N3O16/c1-28-8-12-39(56(24-46(59)65-4)25-47(60)66-5)44(16-28)69-14-15-70-45-18-31(9-13-40(45)57(26-48(61)67-6)27-49(62)68-7)23-55-50(63)32-10-11-34-33(19-32)51(64)73-52(34)35-20-37(53)29(2)17-41(35)72-42-22-43(71-30(3)58)38(54)21-36(42)52/h8-13,16-22H,14-15,23-27H2,1-7H3,(H,55,63)
• InChIKey: TXRHFFVABZPOEZ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 221.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.96
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The IUPAC name of methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate (CID 58040955) is methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate.

What is the SMILES notation for methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The canonical SMILES for methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate is COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(CNC(=O)c2ccc3c(c2)C(=O)OC32c3cc(F)c(C)cc3Oc3cc(OC(C)=O)c(F)cc32)ccc1N(CC(=O)OC)CC(=O)OC.

What is the InChIKey of methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The InChIKey is TXRHFFVABZPOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49F2N3O16/c1-28-8-12-39(56(24-46(59)65-4)25-47(60)66-5)44(16-28)69-14-15-70-45-18-31(9-13-40(45)57(26-48(61)67-6)27-49(62)68-7)23-55-50(63)32-10-11-34-33(19-32)51(64)73-52(34)35-20-37(53)29(2)17-41(35)72-42-22-43(71-30(3)58)38(54)21-36(42)52/h8-13,16-22H,14-15,23-27H2,1-7H3,(H,55,63).

What are the key properties of methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate has a molecular weight of 1009.96 g/mol, XLogP of 5.77, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[5-[[(3'-acetyloxy-2',7'-difluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]methyl]-2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate is sourced from PubChem (CID 58040955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).