3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride

C29H26ClN5O5 — CID 71483842

About 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride

3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride (PubChem CID 71483842) has the molecular formula C29H26ClN5O5 and a molecular weight of 560.01 g/mol. Its IUPAC name is 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
• PubChem CID: 71483842
• Molecular Formula: C29H26ClN5O5
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.16
• IUPAC Name: 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride
• SMILES: Cl.O=C(O)CC(c1cccc2occc12)N1Cc2ccc(NC(=O)c3cccc(NC4=NCCN4)c3)cc2C1=O
• InChI: InChI=1S/C29H25N5O5.ClH/c35-26(36)15-24(21-5-2-6-25-22(21)9-12-39-25)34-16-18-7-8-20(14-23(18)28(34)38)32-27(37)17-3-1-4-19(13-17)33-29-30-10-11-31-29;/h1-9,12-14,24H,10-11,15-16H2,(H,32,37)(H,35,36)(H2,30,31,33);1H
• InChIKey: GZKBDDJDRSZSKJ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 136.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?

The IUPAC name of 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride (CID 71483842) is 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?

The canonical SMILES for 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride is Cl.O=C(O)CC(c1cccc2occc12)N1Cc2ccc(NC(=O)c3cccc(NC4=NCCN4)c3)cc2C1=O.

What is the InChIKey of 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?

The InChIKey is GZKBDDJDRSZSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O5.ClH/c35-26(36)15-24(21-5-2-6-25-22(21)9-12-39-25)34-16-18-7-8-20(14-23(18)28(34)38)32-27(37)17-3-1-4-19(13-17)33-29-30-10-11-31-29;/h1-9,12-14,24H,10-11,15-16H2,(H,32,37)(H,35,36)(H2,30,31,33);1H.

What are the key properties of 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride?

3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride has a molecular weight of 560.01 g/mol, XLogP of 4.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-4-yl)-3-[5-[[3-(4,5-dihydro-1H-imidazol-2-ylamino)benzoyl]amino]-3-oxo-1H-isoindol-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 71483842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).