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

C33H40N4O6 — CID 10507608

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

2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 10507608) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 10507608
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CCCC(C)CCN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1OCC(=O)N(C)c1ccccc1
• InChI: InChI=1S/C33H40N4O6/c1-4-11-24(2)18-19-37(30(38)22-34-33(42)35-26-13-10-12-25(20-26)21-32(40)41)28-16-8-9-17-29(28)43-23-31(39)36(3)27-14-6-5-7-15-27/h5-10,12-17,20,24H,4,11,18-19,21-23H2,1-3H3,(H,40,41)(H2,34,35,42)
• InChIKey: AJRYQQKHNTXZLM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 10507608) is 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CCCC(C)CCN(C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1ccccc1OCC(=O)N(C)c1ccccc1.

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

The InChIKey is AJRYQQKHNTXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-4-11-24(2)18-19-37(30(38)22-34-33(42)35-26-13-10-12-25(20-26)21-32(40)41)28-16-8-9-17-29(28)43-23-31(39)36(3)27-14-6-5-7-15-27/h5-10,12-17,20,24H,4,11,18-19,21-23H2,1-3H3,(H,40,41)(H2,34,35,42).

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

2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 588.71 g/mol, XLogP of 5.34, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[2-[2-(N-methylanilino)-2-oxoethoxy]-N-(3-methylhexyl)anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 10507608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).