(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid

C29H25Cl2N3O6S — CID 159822010

About (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid

(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid (PubChem CID 159822010) has the molecular formula C29H25Cl2N3O6S and a molecular weight of 614.51 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
• PubChem CID: 159822010
• Molecular Formula: C29H25Cl2N3O6S
• Molecular Weight: 614.51 g/mol
• Exact Mass: 613.08
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
• SMILES: C=S(C)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1
• InChI: InChI=1S/C29H25Cl2N3O6S/c1-41(2,39)24-8-7-19(40-24)13-23(29(37)38)33-27(35)25-21(30)11-18-15-34(10-9-20(18)26(25)31)28(36)22-12-16-5-3-4-6-17(16)14-32-22/h3-8,11-12,14,23H,1,9-10,13,15H2,2H3,(H,33,35)(H,37,38)/t23-,41?/m0/s1
• InChIKey: OEUABNCSULEQFZ-OYHTZHFSSA-N
• XLogP: 4.46
• TPSA: 129.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid?

The IUPAC name of (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid (CID 159822010) is (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid?

The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid is C=S(C)(=O)c1ccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4cn2)C3)C(=O)O)o1.

What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid?

The InChIKey is OEUABNCSULEQFZ-OYHTZHFSSA-N. The full InChI is InChI=1S/C29H25Cl2N3O6S/c1-41(2,39)24-8-7-19(40-24)13-23(29(37)38)33-27(35)25-21(30)11-18-15-34(10-9-20(18)26(25)31)28(36)22-12-16-5-3-4-6-17(16)14-32-22/h3-8,11-12,14,23H,1,9-10,13,15H2,2H3,(H,33,35)(H,37,38)/t23-,41?/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid?

(2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid has a molecular weight of 614.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5,7-dichloro-2-(isoquinoline-3-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 159822010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).