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

C115H95Cl8N11O25S4 — CID 158000954

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

2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 158000954) has the molecular formula C115H95Cl8N11O25S4 and a molecular weight of 2442.97 g/mol. Its IUPAC name is 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• PubChem CID: 158000954
• Molecular Formula: C115H95Cl8N11O25S4
• Molecular Weight: 2442.97 g/mol
• Exact Mass: 2437.29
• IUPAC Name: 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cccc(CC(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)c2cc4ccccc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccccc4n2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1
• InChI: InChI=1S/C30H25Cl2N3O6S.C29H25Cl2N3O6S.C29H24Cl2N2O7S.C27H21Cl2N3O6S/c1-42(40,41)20-7-4-5-17(13-20)14-25(30(38)39)34-28(36)26-22(31)15-19-16-35(12-11-21(19)27(26)32)29(37)24-10-9-18-6-2-3-8-23(18)33-24;1-41(39,40)19-7-4-5-16(11-19)12-24(29(37)38)33-27(35)25-21(30)13-18-15-34(10-9-20(18)26(25)31)28(36)23-14-17-6-2-3-8-22(17)32-23;1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18;28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h2-10,13,15,25H,11-12,14,16H2,1H3,(H,34,36)(H,38,39);2-8,11,13-14,24,32H,9-10,12,15H2,1H3,(H,33,35)(H,37,38);2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37);1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t25-;24-;;19-/m00.0/s1
• InChIKey: FDSOGPXBQOPPQN-NDKLQYDJSA-N
• XLogP: 18.45
• TPSA: 533.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2442.97
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 158000954) is 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?

The canonical SMILES for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(CC(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)c2cc4ccccc4[nH]2)C3)C(=O)O)c1.CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccccc4n2)C3)C(=O)O)c1.O=C(NC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O)c1cccs1.

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

The InChIKey is FDSOGPXBQOPPQN-NDKLQYDJSA-N. The full InChI is InChI=1S/C30H25Cl2N3O6S.C29H25Cl2N3O6S.C29H24Cl2N2O7S.C27H21Cl2N3O6S/c1-42(40,41)20-7-4-5-17(13-20)14-25(30(38)39)34-28(36)26-22(31)15-19-16-35(12-11-21(19)27(26)32)29(37)24-10-9-18-6-2-3-8-23(18)33-24;1-41(39,40)19-7-4-5-16(11-19)12-24(29(37)38)33-27(35)25-21(30)13-18-15-34(10-9-20(18)26(25)31)28(36)23-14-17-6-2-3-8-22(17)32-23;1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18;28-18-10-16-13-32(26(35)15-4-3-14-6-8-38-20(14)11-15)7-5-17(16)23(29)22(18)25(34)31-19(27(36)37)12-30-24(33)21-2-1-9-39-21/h2-10,13,15,25H,11-12,14,16H2,1H3,(H,34,36)(H,38,39);2-8,11,13-14,24,32H,9-10,12,15H2,1H3,(H,33,35)(H,37,38);2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37);1-4,6,8-11,19H,5,7,12-13H2,(H,30,33)(H,31,34)(H,36,37)/t25-;24-;;19-/m00.0/s1.

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

2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 2442.97 g/mol, XLogP of 18.45, 28 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-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-(thiophene-2-carbonylamino)propanoic acid;(2S)-2-[[5,7-dichloro-2-(1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid;(2S)-2-[[5,7-dichloro-2-(quinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 158000954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).