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

C34H40N4O6 — CID 70260611

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

2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 70260611) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 70260611
• Molecular Formula: C34H40N4O6
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CN(C(=O)COc1cccc(N(CCC2CCCCC2)C(=O)CNC(=O)Nc2cccc(CC(=O)O)c2)c1)c1ccccc1
• InChI: InChI=1S/C34H40N4O6/c1-37(28-14-6-3-7-15-28)32(40)24-44-30-17-9-16-29(22-30)38(19-18-25-10-4-2-5-11-25)31(39)23-35-34(43)36-27-13-8-12-26(20-27)21-33(41)42/h3,6-9,12-17,20,22,25H,2,4-5,10-11,18-19,21,23-24H2,1H3,(H,41,42)(H2,35,36,43)
• InChIKey: ZFGOOIJHAPGUPX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 70260611) is 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

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

The canonical SMILES for 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)COc1cccc(N(CCC2CCCCC2)C(=O)CNC(=O)Nc2cccc(CC(=O)O)c2)c1)c1ccccc1.

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

The InChIKey is ZFGOOIJHAPGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-37(28-14-6-3-7-15-28)32(40)24-44-30-17-9-16-29(22-30)38(19-18-25-10-4-2-5-11-25)31(39)23-35-34(43)36-27-13-8-12-26(20-27)21-33(41)42/h3,6-9,12-17,20,22,25H,2,4-5,10-11,18-19,21,23-24H2,1H3,(H,41,42)(H2,35,36,43).

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

2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 600.72 g/mol, XLogP of 5.48, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[N-(2-cyclohexylethyl)-3-[2-(N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 70260611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).