2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid

C32H31Cl2N5O6 — CID 54200269

About 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid

2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid (PubChem CID 54200269) has the molecular formula C32H31Cl2N5O6 and a molecular weight of 652.54 g/mol. Its IUPAC name is 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid
• PubChem CID: 54200269
• Molecular Formula: C32H31Cl2N5O6
• Molecular Weight: 652.54 g/mol
• Exact Mass: 651.17
• IUPAC Name: 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid
• SMILES: CCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)NC)cc4)c3Cl)cccc2n1CC(=O)O
• InChI: InChI=1S/C32H31Cl2N5O6/c1-4-26-37-31-24(39(26)17-29(42)43)6-5-7-25(31)45-18-21-22(33)13-14-23(30(21)34)38(3)28(41)16-36-27(40)15-10-19-8-11-20(12-9-19)32(44)35-2/h5-15H,4,16-18H2,1-3H3,(H,35,44)(H,36,40)(H,42,43)
• InChIKey: POSQGENTENUNPS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid (CID 54200269) is 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid is CCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(C(=O)NC)cc4)c3Cl)cccc2n1CC(=O)O.

What is the InChIKey of 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid?

The InChIKey is POSQGENTENUNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O6/c1-4-26-37-31-24(39(26)17-29(42)43)6-5-7-25(31)45-18-21-22(33)13-14-23(30(21)34)38(3)28(41)16-36-27(40)15-10-19-8-11-20(12-9-19)32(44)35-2/h5-15H,4,16-18H2,1-3H3,(H,35,44)(H,36,40)(H,42,43).

What are the key properties of 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid?

2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid has a molecular weight of 652.54 g/mol, XLogP of 4.72, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,6-dichloro-3-[methyl-[2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoylamino]acetyl]amino]phenyl]methoxy]-2-ethylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 54200269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).