(2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C29H28N2O7S — CID 138485826

About (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 138485826) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 138485826
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(O)c2ccc3c(c2)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H28N2O7S/c1-39(36,37)24-4-2-3-18(13-24)14-25(29(34)35)30-27(32)21-6-8-23-17-31(11-9-20(23)15-21)28(33)22-7-5-19-10-12-38-26(19)16-22/h2-8,10,12-13,15-16,25,27,30,32H,9,11,14,17H2,1H3,(H,34,35)/t25-,27?/m0/s1
• InChIKey: YPZAYQGVGDPFKL-PVCWFJFTSA-N
• XLogP: 3.31
• TPSA: 137.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 138485826) is (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(O)c2ccc3c(c2)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is YPZAYQGVGDPFKL-PVCWFJFTSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-39(36,37)24-4-2-3-18(13-24)14-25(29(34)35)30-27(32)21-6-8-23-17-31(11-9-20(23)15-21)28(33)22-7-5-19-10-12-38-26(19)16-22/h2-8,10,12-13,15-16,25,27,30,32H,9,11,14,17H2,1H3,(H,34,35)/t25-,27?/m0/s1.

What are the key properties of (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 548.62 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-(1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-hydroxymethyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 138485826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).