(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C30H27Cl2N3O7S — CID 42597651

About (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 42597651) has the molecular formula C30H27Cl2N3O7S and a molecular weight of 644.53 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 42597651
• Molecular Formula: C30H27Cl2N3O7S
• Molecular Weight: 644.53 g/mol
• Exact Mass: 643.09
• IUPAC Name: (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CNC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C30H27Cl2N3O7S/c1-43(40,41)21-4-2-3-17(11-21)12-24(30(38)39)34-29(37)26-23(31)13-20-15-35(9-7-22(20)27(26)32)16-33-28(36)19-6-5-18-8-10-42-25(18)14-19/h2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t24-/m0/s1
• InChIKey: OLWZFAYFDBFRRG-DEOSSOPVSA-N
• XLogP: 4.31
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 42597651) is (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-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-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(CNC(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is OLWZFAYFDBFRRG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27Cl2N3O7S/c1-43(40,41)21-4-2-3-17(11-21)12-24(30(38)39)34-29(37)26-23(31)13-20-15-35(9-7-22(20)27(26)32)16-33-28(36)19-6-5-18-8-10-42-25(18)14-19/h2-6,8,10-11,13-14,24H,7,9,12,15-16H2,1H3,(H,33,36)(H,34,37)(H,38,39)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 644.53 g/mol, XLogP of 4.31, 9 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-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 42597651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).