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

C29H23Cl3N2O7S — CID 62705408

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

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)propanoic acid (PubChem CID 62705408) has the molecular formula C29H23Cl3N2O7S and a molecular weight of 649.94 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-chloro-5-methylsulfonylphenyl)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-chloro-5-methylsulfonylphenyl)propanoic acid
• PubChem CID: 62705408
• Molecular Formula: C29H23Cl3N2O7S
• Molecular Weight: 649.94 g/mol
• Exact Mass: 648.03
• IUPAC Name: (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)propanoic acid
• SMILES: CS(=O)(=O)c1cc(Cl)cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
• InChI: InChI=1S/C29H23Cl3N2O7S/c1-42(39,40)20-9-15(8-19(30)13-20)10-23(29(37)38)33-27(35)25-22(31)11-18-14-34(6-4-21(18)26(25)32)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/t23-/m0/s1
• InChIKey: GPGCGKYPWDTDDC-QHCPKHFHSA-N
• XLogP: 5.42
• TPSA: 133.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.94
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-5-methylsulfonylphenyl)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-chloro-5-methylsulfonylphenyl)propanoic acid (CID 62705408) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)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-chloro-5-methylsulfonylphenyl)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-chloro-5-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cc(Cl)cc(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-chloro-5-methylsulfonylphenyl)propanoic acid?

The InChIKey is GPGCGKYPWDTDDC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H23Cl3N2O7S/c1-42(39,40)20-9-15(8-19(30)13-20)10-23(29(37)38)33-27(35)25-22(31)11-18-14-34(6-4-21(18)26(25)32)28(36)17-3-2-16-5-7-41-24(16)12-17/h2-3,5,7-9,11-13,23H,4,6,10,14H2,1H3,(H,33,35)(H,37,38)/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-chloro-5-methylsulfonylphenyl)propanoic acid?

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)propanoic acid has a molecular weight of 649.94 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-chloro-5-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 62705408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).