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

C29H25Cl2N3O6 — CID 58770288

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

(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid (PubChem CID 58770288) has the molecular formula C29H25Cl2N3O6 and a molecular weight of 582.44 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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic 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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid
• PubChem CID: 58770288
• Molecular Formula: C29H25Cl2N3O6
• Molecular Weight: 582.44 g/mol
• Exact Mass: 581.11
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid
• SMILES: C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4o2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H25Cl2N3O6/c1-15(35)17-5-2-4-16(10-17)11-22(29(38)39)33-26(36)24-21(30)12-19-14-34(9-7-20(19)25(24)31)28(37)23-13-18-6-3-8-32-27(18)40-23/h2-6,8,10,12-13,15,22,35H,7,9,11,14H2,1H3,(H,33,36)(H,38,39)/t15-,22-/m0/s1
• InChIKey: ZFQGGONAZNFDLL-NYHFZMIOSA-N
• XLogP: 4.81
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.44
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic 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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid (CID 58770288) is (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic 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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic 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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid is C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4cccnc4o2)C3)C(=O)O)c1.

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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid?

The InChIKey is ZFQGGONAZNFDLL-NYHFZMIOSA-N. The full InChI is InChI=1S/C29H25Cl2N3O6/c1-15(35)17-5-2-4-16(10-17)11-22(29(38)39)33-26(36)24-21(30)12-19-14-34(9-7-20(19)25(24)31)28(37)23-13-18-6-3-8-32-27(18)40-23/h2-6,8,10,12-13,15,22,35H,7,9,11,14H2,1H3,(H,33,36)(H,38,39)/t15-,22-/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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid?

(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid has a molecular weight of 582.44 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid is sourced from PubChem (CID 58770288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).