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

C33H32N4O6 — CID 10531305

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

2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 10531305) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 10531305
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CN(C(=O)COc1ccccc1N(Cc1ccccc1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1
• InChI: InChI=1S/C33H32N4O6/c1-36(27-15-6-3-7-16-27)31(39)23-43-29-18-9-8-17-28(29)37(22-24-11-4-2-5-12-24)30(38)21-34-33(42)35-26-14-10-13-25(19-26)20-32(40)41/h2-19H,20-23H2,1H3,(H,40,41)(H2,34,35,42)
• InChIKey: SXIGNBAXRHYINK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 10531305) is 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)COc1ccccc1N(Cc1ccccc1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1.

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

The InChIKey is SXIGNBAXRHYINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-36(27-15-6-3-7-16-27)31(39)23-43-29-18-9-8-17-28(29)37(22-24-11-4-2-5-12-24)30(38)21-34-33(42)35-26-14-10-13-25(19-26)20-32(40)41/h2-19H,20-23H2,1H3,(H,40,41)(H2,34,35,42).

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

2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 580.64 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[N-benzyl-2-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 10531305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).