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

C28H26Cl2N2O7S — CID 159183211

About (2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid (PubChem CID 159183211) has the molecular formula C28H26Cl2N2O7S and a molecular weight of 605.50 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid
• PubChem CID: 159183211
• Molecular Formula: C28H26Cl2N2O7S
• Molecular Weight: 605.50 g/mol
• Exact Mass: 604.08
• IUPAC Name: (2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-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)c2ccc4c(c2)OCC4)C3)C(=O)O)o1
• InChI: InChI=1S/C28H26Cl2N2O7S/c1-40(2,37)23-6-5-18(39-23)13-21(28(35)36)31-26(33)24-20(29)11-17-14-32(9-7-19(17)25(24)30)27(34)16-4-3-15-8-10-38-22(15)12-16/h3-6,11-12,21H,1,7-10,13-14H2,2H3,(H,31,33)(H,35,36)/t21-,40?/m0/s1
• InChIKey: HYMGHWMISTYXMU-IJMHSEOPSA-N
• XLogP: 3.85
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	3.85
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-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[5-(methyl-methylidene-oxo-λ6-sulfanyl)furan-2-yl]propanoic acid (CID 159183211) is (2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-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)c2ccc4c(c2)OCC4)C3)C(=O)O)o1.

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

The InChIKey is HYMGHWMISTYXMU-IJMHSEOPSA-N. The full InChI is InChI=1S/C28H26Cl2N2O7S/c1-40(2,37)23-6-5-18(39-23)13-21(28(35)36)31-26(33)24-20(29)11-17-14-32(9-7-19(17)25(24)30)27(34)16-4-3-15-8-10-38-22(15)12-16/h3-6,11-12,21H,1,7-10,13-14H2,2H3,(H,31,33)(H,35,36)/t21-,40?/m0/s1.

What are the key properties of (2S)-2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-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-(2,3-dihydro-1-benzofuran-6-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 605.50 g/mol, XLogP of 3.85, 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-(2,3-dihydro-1-benzofuran-6-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 159183211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).