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

C29H23Cl2N3O6 — CID 175020947

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

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-formamidophenyl)propanoic acid (PubChem CID 175020947) has the molecular formula C29H23Cl2N3O6 and a molecular weight of 580.42 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-formamidophenyl)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-formamidophenyl)propanoic acid
• PubChem CID: 175020947
• Molecular Formula: C29H23Cl2N3O6
• Molecular Weight: 580.42 g/mol
• Exact Mass: 579.10
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-formamidophenyl)propanoic acid
• SMILES: O=CNc1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H23Cl2N3O6/c30-22-12-19-14-34(28(37)18-5-4-17-7-9-40-24(17)13-18)8-6-21(19)26(31)25(22)27(36)33-23(29(38)39)11-16-2-1-3-20(10-16)32-15-35/h1-5,7,9-10,12-13,15,23H,6,8,11,14H2,(H,32,35)(H,33,36)(H,38,39)/t23-/m0/s1
• InChIKey: JNVXYXBQNVYJGZ-QHCPKHFHSA-N
• XLogP: 4.93
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-formamidophenyl)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-formamidophenyl)propanoic acid (CID 175020947) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-formamidophenyl)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-formamidophenyl)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-formamidophenyl)propanoic acid is O=CNc1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)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-formamidophenyl)propanoic acid?

The InChIKey is JNVXYXBQNVYJGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H23Cl2N3O6/c30-22-12-19-14-34(28(37)18-5-4-17-7-9-40-24(17)13-18)8-6-21(19)26(31)25(22)27(36)33-23(29(38)39)11-16-2-1-3-20(10-16)32-15-35/h1-5,7,9-10,12-13,15,23H,6,8,11,14H2,(H,32,35)(H,33,36)(H,38,39)/t23-/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-(3-formamidophenyl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-formamidophenyl)propanoic acid has a molecular weight of 580.42 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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-formamidophenyl)propanoic acid is sourced from PubChem (CID 175020947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).