methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate

C27H35N3O11 — CID 58545387

About methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate

methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate (PubChem CID 58545387) has the molecular formula C27H35N3O11 and a molecular weight of 577.59 g/mol. Its IUPAC name is methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
• PubChem CID: 58545387
• Molecular Formula: C27H35N3O11
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.23
• IUPAC Name: methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate
• SMILES: COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(N)c(O)cc1N(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C27H35N3O11/c1-17-6-7-19(29(13-24(32)36-2)14-25(33)37-3)22(10-17)40-8-9-41-23-11-18(28)21(31)12-20(23)30(15-26(34)38-4)16-27(35)39-5/h6-7,10-12,31H,8-9,13-16,28H2,1-5H3
• InChIKey: OPUKHAAADHZCQD-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 176.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The IUPAC name of methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate (CID 58545387) is methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate.

What is the SMILES notation for methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The canonical SMILES for methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate is COC(=O)CN(CC(=O)OC)c1ccc(C)cc1OCCOc1cc(N)c(O)cc1N(CC(=O)OC)CC(=O)OC.

What is the InChIKey of methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

The InChIKey is OPUKHAAADHZCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O11/c1-17-6-7-19(29(13-24(32)36-2)14-25(33)37-3)22(10-17)40-8-9-41-23-11-18(28)21(31)12-20(23)30(15-26(34)38-4)16-27(35)39-5/h6-7,10-12,31H,8-9,13-16,28H2,1-5H3.

What are the key properties of methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate?

methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate has a molecular weight of 577.59 g/mol, XLogP of 1.05, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[5-amino-2-[bis(2-methoxy-2-oxoethyl)amino]-4-hydroxyphenoxy]ethoxy]-N-(2-methoxy-2-oxoethyl)-4-methylanilino]acetate is sourced from PubChem (CID 58545387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).