2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid

C40H54N4O16S2 — CID 58253017

About 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid

2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid (PubChem CID 58253017) has the molecular formula C40H54N4O16S2 and a molecular weight of 911.02 g/mol. Its IUPAC name is 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid
• PubChem CID: 58253017
• Molecular Formula: C40H54N4O16S2
• Molecular Weight: 911.02 g/mol
• Exact Mass: 910.30
• IUPAC Name: 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid
• SMILES: COc1cc(N(C)CCCC(=O)ON2C(=O)CCC2=O)cc(OC)c1C(c1c(OC)cc(N(C)CCS(=O)(=O)O)cc1OC)c1c(OC)cc(N(C)CCS(=O)(=O)O)cc1OC
• InChI: InChI=1S/C40H54N4O16S2/c1-41(14-10-11-36(47)60-44-34(45)12-13-35(44)46)25-19-28(54-4)37(29(20-25)55-5)40(38-30(56-6)21-26(22-31(38)57-7)42(2)15-17-61(48,49)50)39-32(58-8)23-27(24-33(39)59-9)43(3)16-18-62(51,52)53/h19-24,40H,10-18H2,1-9H3,(H,48,49,50)(H,51,52,53)
• InChIKey: KBFRTFKXFVUODE-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 237.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.02
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid?

The IUPAC name of 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid (CID 58253017) is 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid.

What is the SMILES notation for 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid?

The canonical SMILES for 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid is COc1cc(N(C)CCCC(=O)ON2C(=O)CCC2=O)cc(OC)c1C(c1c(OC)cc(N(C)CCS(=O)(=O)O)cc1OC)c1c(OC)cc(N(C)CCS(=O)(=O)O)cc1OC.

What is the InChIKey of 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid?

The InChIKey is KBFRTFKXFVUODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O16S2/c1-41(14-10-11-36(47)60-44-34(45)12-13-35(44)46)25-19-28(54-4)37(29(20-25)55-5)40(38-30(56-6)21-26(22-31(38)57-7)42(2)15-17-61(48,49)50)39-32(58-8)23-27(24-33(39)59-9)43(3)16-18-62(51,52)53/h19-24,40H,10-18H2,1-9H3,(H,48,49,50)(H,51,52,53).

What are the key properties of 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid?

2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid has a molecular weight of 911.02 g/mol, XLogP of 3.39, 23 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,6-dimethoxy-4-[methyl(2-sulfoethyl)amino]phenyl]-[4-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylamino]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxy-N-methylanilino]ethanesulfonic acid is sourced from PubChem (CID 58253017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).