(2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C29H25ClN2O7S — CID 143879407

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 143879407) has the molecular formula C29H25ClN2O7S and a molecular weight of 581.05 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 143879407
• Molecular Formula: C29H25ClN2O7S
• Molecular Weight: 581.05 g/mol
• Exact Mass: 580.11
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2cc3c(cc2Cl)CN(C(=O)c2ccc4ccoc4c2)CC3)C(=O)O)c1
• InChI: InChI=1S/C29H25ClN2O7S/c1-40(37,38)22-4-2-3-17(11-22)12-25(29(35)36)31-27(33)23-13-19-7-9-32(16-21(19)14-24(23)30)28(34)20-6-5-18-8-10-39-26(18)15-20/h2-6,8,10-11,13-15,25H,7,9,12,16H2,1H3,(H,31,33)(H,35,36)/t25-/m0/s1
• InChIKey: PSJZQFXZHZANSZ-VWLOTQADSA-N
• XLogP: 4.11
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.05
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 143879407) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2cc3c(cc2Cl)CN(C(=O)c2ccc4ccoc4c2)CC3)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is PSJZQFXZHZANSZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25ClN2O7S/c1-40(37,38)22-4-2-3-17(11-22)12-25(29(35)36)31-27(33)23-13-19-7-9-32(16-21(19)14-24(23)30)28(34)20-6-5-18-8-10-39-26(18)15-20/h2-6,8,10-11,13-15,25H,7,9,12,16H2,1H3,(H,31,33)(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 581.05 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 143879407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).