2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C32H36N4O8 — CID 70258887

About 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 70258887) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 70258887
• Molecular Formula: C32H36N4O8
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.25
• IUPAC Name: 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CN(C(=O)COc1ccccc1N(CC(=O)OC(C)(C)C)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C32H36N4O8/c1-32(2,3)44-30(41)20-36(27(37)19-33-31(42)34-23-12-10-11-22(17-23)18-29(39)40)25-15-8-9-16-26(25)43-21-28(38)35(4)24-13-6-5-7-14-24/h5-17H,18-21H2,1-4H3,(H,39,40)(H2,33,34,42)
• InChIKey: KCWSDBLEQJYJMP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 154.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The IUPAC name of 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 70258887) is 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)COc1ccccc1N(CC(=O)OC(C)(C)C)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1.

What is the InChIKey of 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The InChIKey is KCWSDBLEQJYJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-32(2,3)44-30(41)20-36(27(37)19-33-31(42)34-23-12-10-11-22(17-23)18-29(39)40)25-15-8-9-16-26(25)43-21-28(38)35(4)24-13-6-5-7-14-24/h5-17H,18-21H2,1-4H3,(H,39,40)(H2,33,34,42).

What are the key properties of 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 604.66 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 70258887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).