(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate

C36H41ClN6O8 — CID 166154400

About (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate

(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 166154400) has the molecular formula C36H41ClN6O8 and a molecular weight of 721.21 g/mol. Its IUPAC name is (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
• PubChem CID: 166154400
• Molecular Formula: C36H41ClN6O8
• Molecular Weight: 721.21 g/mol
• Exact Mass: 720.27
• IUPAC Name: (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
• SMILES: CNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)Nc3ccc(CCOCCN(C)C(=O)OCc4ccc(NC=O)cc4)c(Cl)c3)ccc2C1=O
• InChI: InChI=1S/C36H41ClN6O8/c1-38-33(46)32(4-3-15-44)43-21-27-18-25(7-12-30(27)34(43)47)20-39-35(48)41-29-11-8-26(31(37)19-29)13-16-50-17-14-42(2)36(49)51-22-24-5-9-28(10-6-24)40-23-45/h5-12,15,18-19,23,32H,3-4,13-14,16-17,20-22H2,1-2H3,(H,38,46)(H,40,45)(H2,39,41,48)
• InChIKey: FDALLRINEZYUIA-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 175.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.21
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

The IUPAC name of (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate (CID 166154400) is (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate.

What is the SMILES notation for (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

The canonical SMILES for (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate is CNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)Nc3ccc(CCOCCN(C)C(=O)OCc4ccc(NC=O)cc4)c(Cl)c3)ccc2C1=O.

What is the InChIKey of (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

The InChIKey is FDALLRINEZYUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN6O8/c1-38-33(46)32(4-3-15-44)43-21-27-18-25(7-12-30(27)34(43)47)20-39-35(48)41-29-11-8-26(31(37)19-29)13-16-50-17-14-42(2)36(49)51-22-24-5-9-28(10-6-24)40-23-45/h5-12,15,18-19,23,32H,3-4,13-14,16-17,20-22H2,1-2H3,(H,38,46)(H,40,45)(H2,39,41,48).

What are the key properties of (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate?

(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 721.21 g/mol, XLogP of 4.11, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 166154400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).