(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid

C₂₂H₁₉Cl₂N₃O₅ — CID 143797627

About (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid

(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid (PubChem CID 143797627) has the molecular formula C₂₂H₁₉Cl₂N₃O₅ and a molecular weight of 476.32 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
• PubChem CID: 143797627
• Molecular Formula: C₂₂H₁₉Cl₂N₃O₅
• Molecular Weight: 476.32 g/mol
• Exact Mass: 475.07
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
• SMILES: CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
• InChI: InChI=1S/C22H19Cl2N3O5/c1-2-15(22(30)31)26-19(28)17-14(23)8-12-10-27(7-5-13(12)18(17)24)21(29)16-9-11-4-3-6-25-20(11)32-16/h3-4,6,8-9,15H,2,5,7,10H2,1H3,(H,26,28)(H,30,31)/t15-/m0/s1
• InChIKey: VNECFGDBXDKMRN-HNNXBMFYSA-N
• XLogP: 3.93
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.32
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid (CID 143797627) is (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid is CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?

The InChIKey is VNECFGDBXDKMRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5/c1-2-15(22(30)31)26-19(28)17-14(23)8-12-10-27(7-5-13(12)18(17)24)21(29)16-9-11-4-3-6-25-20(11)32-16/h3-4,6,8-9,15H,2,5,7,10H2,1H3,(H,26,28)(H,30,31)/t15-/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?

(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid has a molecular weight of 476.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid is sourced from PubChem (CID 143797627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143797627 — identifiers, structure, computed properties (public domain)

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