(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C46H38Cl4N6O9 — CID 158452939

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 158452939) has the molecular formula C46H38Cl4N6O9 and a molecular weight of 960.65 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-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• PubChem CID: 158452939
• Molecular Formula: C46H38Cl4N6O9
• Molecular Weight: 960.65 g/mol
• Exact Mass: 958.15
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
• SMILES: CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
• InChI: InChI=1S/C27H25Cl2N5O5.C19H13Cl2NO4/c1-14(2)34-13-18(31-32-34)11-21(27(37)38)30-25(35)23-20(28)9-17-12-33(7-5-19(17)24(23)29)26(36)16-4-3-15-6-8-39-22(15)10-16;20-14-7-12-9-22(5-3-13(12)17(21)16(14)19(24)25)18(23)11-2-1-10-4-6-26-15(10)8-11/h3-4,6,8-10,13-14,21H,5,7,11-12H2,1-2H3,(H,30,35)(H,37,38);1-2,4,6-8H,3,5,9H2,(H,24,25)/t21-;/m0./s1
• InChIKey: HEFJXCQVKCNUDP-BOXHHOBZSA-N
• XLogP: 9.17
• TPSA: 201.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.65
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 158452939) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic 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-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)nn1.O=C(O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.

What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

The InChIKey is HEFJXCQVKCNUDP-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H25Cl2N5O5.C19H13Cl2NO4/c1-14(2)34-13-18(31-32-34)11-21(27(37)38)30-25(35)23-20(28)9-17-12-33(7-5-19(17)24(23)29)26(36)16-4-3-15-6-8-39-22(15)10-16;20-14-7-12-9-22(5-3-13(12)17(21)16(14)19(24)25)18(23)11-2-1-10-4-6-26-15(10)8-11/h3-4,6,8-10,13-14,21H,5,7,11-12H2,1-2H3,(H,30,35)(H,37,38);1-2,4,6-8H,3,5,9H2,(H,24,25)/t21-;/m0./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-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 960.65 g/mol, XLogP of 9.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-propan-2-yltriazol-4-yl)propanoic acid;2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 158452939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).