2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid

C32H35N5O6 — CID 23647850

About 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid

2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid (PubChem CID 23647850) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid
• PubChem CID: 23647850
• Molecular Formula: C32H35N5O6
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.26
• IUPAC Name: 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid
• SMILES: COc1cc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C32H35N5O6/c1-21-7-3-6-10-25(21)33-32(42)34-26-12-11-22(17-27(26)43-2)18-28(38)37-19-23-8-4-5-9-24(23)30(37)31(41)36-15-13-35(14-16-36)20-29(39)40/h3-12,17,30H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)
• InChIKey: PUOPHYSUWQGJEC-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid (CID 23647850) is 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid?

The InChIKey is PUOPHYSUWQGJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-21-7-3-6-10-25(21)33-32(42)34-26-12-11-22(17-27(26)43-2)18-28(38)37-19-23-8-4-5-9-24(23)30(37)31(41)36-15-13-35(14-16-36)20-29(39)40/h3-12,17,30H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42).

What are the key properties of 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid?

2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid has a molecular weight of 585.66 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-dihydroisoindole-1-carbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 23647850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).