(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C112H96Cl9F2N11O24S4 — CID 157399650

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 157399650) has the molecular formula C112H96Cl9F2N11O24S4 and a molecular weight of 2465.39 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 157399650
• Molecular Formula: C112H96Cl9F2N11O24S4
• Molecular Weight: 2465.39 g/mol
• Exact Mass: 2459.27
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: C=S(C)(=O)C1=NC(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)=CC1.CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2F)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H23Cl2FN2O7S.C29H25Cl2FN2O6S.C28H24Cl2N4O6S.C26H24Cl3N3O5S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17;1-41(39,40)20-7-4-5-17(13-20)14-24(29(37)38)33-28(36)26-22(30)15-19-16-34(12-11-21(19)27(26)31)25(35)10-9-18-6-2-3-8-23(18)32;1-41(39,40)19-4-2-3-15(9-19)10-23(28(37)38)32-26(35)24-21(29)11-18-14-34(8-7-20(18)25(24)30)27(36)16-5-6-17-13-31-33-22(17)12-16;1-38(2,37)21-8-7-17(30-21)12-20(26(35)36)31-24(33)22-19(28)11-15-13-32(10-9-18(15)23(22)29)25(34)14-3-5-16(27)6-4-14/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38);2-10,13,15,24H,11-12,14,16H2,1H3,(H,33,36)(H,37,38);2-6,9,11-13,23H,7-8,10,14H2,1H3,(H,31,33)(H,32,35)(H,37,38);3-7,11,20H,1,8-10,12-13H2,2H3,(H,31,33)(H,35,36)/b;10-9+;;/t23-;24-;23-;20-,38?/m0000/s1
• InChIKey: BMZMCPFDIJLHMY-XOJKEDQESA-N
• XLogP: 17.81
• TPSA: 520.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2465.39
LogP ≤ 5	17.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 157399650) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-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)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is C=S(C)(=O)C1=NC(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc(Cl)cc2)C3)C(=O)O)=CC1.CS(=O)(=O)c1cc(F)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)/C=C/c2ccccc2F)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4cn[nH]c4c2)C3)C(=O)O)c1.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The InChIKey is BMZMCPFDIJLHMY-XOJKEDQESA-N. The full InChI is InChI=1S/C29H23Cl2FN2O7S.C29H25Cl2FN2O6S.C28H24Cl2N4O6S.C26H24Cl3N3O5S/c1-42(39,40)20-9-15(8-19(32)13-20)10-23(29(37)38)33-27(35)25-22(30)11-18-14-34(6-4-21(18)26(25)31)28(36)17-3-2-16-5-7-41-24(16)12-17;1-41(39,40)20-7-4-5-17(13-20)14-24(29(37)38)33-28(36)26-22(30)15-19-16-34(12-11-21(19)27(26)31)25(35)10-9-18-6-2-3-8-23(18)32;1-41(39,40)19-4-2-3-15(9-19)10-23(28(37)38)32-26(35)24-21(29)11-18-14-34(8-7-20(18)25(24)30)27(36)16-5-6-17-13-31-33-22(17)12-16;1-38(2,37)21-8-7-17(30-21)12-20(26(35)36)31-24(33)22-19(28)11-15-13-32(10-9-18(15)23(22)29)25(34)14-3-5-16(27)6-4-14/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38);2-10,13,15,24H,11-12,14,16H2,1H3,(H,33,36)(H,37,38);2-6,9,11-13,23H,7-8,10,14H2,1H3,(H,31,33)(H,32,35)(H,37,38);3-7,11,20H,1,8-10,12-13H2,2H3,(H,31,33)(H,35,36)/b;10-9+;;/t23-;24-;23-;20-,38?/m0000/s1.

What are the key properties of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 2465.39 g/mol, XLogP of 17.81, 28 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-fluoro-5-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[2-(methyl-methylidene-oxo-λ6-sulfanyl)-3H-pyrrol-5-yl]propanoic acid;(2S)-2-[[5,7-dichloro-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 157399650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).