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

C32H38N4O7 — CID 70256547

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

2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 70256547) has the molecular formula C32H38N4O7 and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 70256547
• Molecular Formula: C32H38N4O7
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.27
• IUPAC Name: 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: COc1cccc(N(C)C(=O)COc2ccccc2N(CCC(C)C)C(=O)CNC(=O)Nc2cccc(CC(=O)O)c2)c1
• InChI: InChI=1S/C32H38N4O7/c1-22(2)15-16-36(29(37)20-33-32(41)34-24-10-7-9-23(17-24)18-31(39)40)27-13-5-6-14-28(27)43-21-30(38)35(3)25-11-8-12-26(19-25)42-4/h5-14,17,19,22H,15-16,18,20-21H2,1-4H3,(H,39,40)(H2,33,34,41)
• InChIKey: WBSNCPDFJRFNIY-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 70256547) is 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is COc1cccc(N(C)C(=O)COc2ccccc2N(CCC(C)C)C(=O)CNC(=O)Nc2cccc(CC(=O)O)c2)c1.

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

The InChIKey is WBSNCPDFJRFNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O7/c1-22(2)15-16-36(29(37)20-33-32(41)34-24-10-7-9-23(17-24)18-31(39)40)27-13-5-6-14-28(27)43-21-30(38)35(3)25-11-8-12-26(19-25)42-4/h5-14,17,19,22H,15-16,18,20-21H2,1-4H3,(H,39,40)(H2,33,34,41).

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

2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 590.68 g/mol, XLogP of 4.56, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[2-[2-(3-methoxy-N-methylanilino)-2-oxoethoxy]-N-(3-methylbutyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 70256547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).