2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

C32H34F2N4O6 — CID 70259107

About 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid

2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (PubChem CID 70259107) has the molecular formula C32H34F2N4O6 and a molecular weight of 608.64 g/mol. Its IUPAC name is 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• PubChem CID: 70259107
• Molecular Formula: C32H34F2N4O6
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.24
• IUPAC Name: 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
• SMILES: CN(C(=O)COc1ccccc1N(CC1CCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C32H34F2N4O6/c1-37(26-16-23(33)15-24(34)17-26)30(40)20-44-28-12-5-4-11-27(28)38(19-21-7-2-3-8-21)29(39)18-35-32(43)36-25-10-6-9-22(13-25)14-31(41)42/h4-6,9-13,15-17,21H,2-3,7-8,14,18-20H2,1H3,(H,41,42)(H2,35,36,43)
• InChIKey: NOASTPUQMGDEMK-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The IUPAC name of 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid (CID 70259107) is 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is CN(C(=O)COc1ccccc1N(CC1CCCC1)C(=O)CNC(=O)Nc1cccc(CC(=O)O)c1)c1cc(F)cc(F)c1.

What is the InChIKey of 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

The InChIKey is NOASTPUQMGDEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O6/c1-37(26-16-23(33)15-24(34)17-26)30(40)20-44-28-12-5-4-11-27(28)38(19-21-7-2-3-8-21)29(39)18-35-32(43)36-25-10-6-9-22(13-25)14-31(41)42/h4-6,9-13,15-17,21H,2-3,7-8,14,18-20H2,1H3,(H,41,42)(H2,35,36,43).

What are the key properties of 2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid?

2-[3-[[2-[N-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid has a molecular weight of 608.64 g/mol, XLogP of 4.98, 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-(cyclopentylmethyl)-2-[2-(3,5-difluoro-N-methylanilino)-2-oxoethoxy]anilino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 70259107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).