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

C36H37N5O7 — CID 70256527

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

2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 70256527) has the molecular formula C36H37N5O7 and a molecular weight of 651.72 g/mol. Its IUPAC name is 2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 70256527
• Molecular Formula: C36H37N5O7
• Molecular Weight: 651.72 g/mol
• Exact Mass: 651.27
• IUPAC Name: 2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: Cc1ccccc1N(C)C(=O)COc1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1
• InChI: InChI=1S/C36H37N5O7/c1-25-12-7-8-17-29(25)40(3)34(44)24-48-31-19-10-9-18-30(31)41(23-33(43)39(2)28-15-5-4-6-16-28)32(42)22-37-36(47)38-27-14-11-13-26(20-27)21-35(45)46/h4-20H,21-24H2,1-3H3,(H,45,46)(H2,37,38,47)
• InChIKey: SCIKARVOJFUITP-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 148.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 70256527) is 2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is Cc1ccccc1N(C)C(=O)COc1ccccc1N(CC(=O)N(C)c1ccccc1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1.

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

The InChIKey is SCIKARVOJFUITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O7/c1-25-12-7-8-17-29(25)40(3)34(44)24-48-31-19-10-9-18-30(31)41(23-33(43)39(2)28-15-5-4-6-16-28)32(42)22-37-36(47)38-27-14-11-13-26(20-27)21-35(45)46/h4-20H,21-24H2,1-3H3,(H,45,46)(H2,37,38,47).

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

2-[3-[[2-[2-[2-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 651.72 g/mol, XLogP of 4.48, 13 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-(N,2-dimethylanilino)-2-oxoethoxy]-N-[2-(N-methylanilino)-2-oxoethyl]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 70256527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).