2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid

C30H32ClNO4 — CID 124996827

About 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid

2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid (PubChem CID 124996827) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid
• PubChem CID: 124996827
• Molecular Formula: C30H32ClNO4
• Molecular Weight: 506.04 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid
• SMILES: C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1
• InChI: InChI=1S/C30H32ClNO4/c1-30(19-24-9-13-26(31)14-10-24)20-25-18-23(11-15-27(25)36-30)12-16-28(33)32(21-29(34)35)17-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-11,13-15,18H,5,8,12,16-17,19-21H2,1H3,(H,34,35)/t30-/m1/s1
• InChIKey: QVZQPPKKSCCFLQ-SSEXGKCCSA-N
• XLogP: 5.75
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.04
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid?

The IUPAC name of 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid (CID 124996827) is 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid.

What is the SMILES notation for 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid?

The canonical SMILES for 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid is C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CCCc3ccccc3)CC(=O)O)ccc2O1.

What is the InChIKey of 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid?

The InChIKey is QVZQPPKKSCCFLQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H32ClNO4/c1-30(19-24-9-13-26(31)14-10-24)20-25-18-23(11-15-27(25)36-30)12-16-28(33)32(21-29(34)35)17-5-8-22-6-3-2-4-7-22/h2-4,6-7,9-11,13-15,18H,5,8,12,16-17,19-21H2,1H3,(H,34,35)/t30-/m1/s1.

What are the key properties of 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid?

2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid has a molecular weight of 506.04 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2R)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-(3-phenylpropyl)amino]acetic acid is sourced from PubChem (CID 124996827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).