1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate

C36H36Cl2N2O10S — CID 155712594

About 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate

1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate (PubChem CID 155712594) has the molecular formula C36H36Cl2N2O10S and a molecular weight of 759.66 g/mol. Its IUPAC name is 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate.

Molecular Properties

• Compound Name: 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate
• PubChem CID: 155712594
• Molecular Formula: C36H36Cl2N2O10S
• Molecular Weight: 759.66 g/mol
• Exact Mass: 758.15
• IUPAC Name: 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate
• SMILES: CSc1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)OC(C)OC(=O)OCC(CO)CO)c1
• InChI: InChI=1S/C36H36Cl2N2O10S/c1-20(50-36(46)48-19-22(17-41)18-42)49-35(45)29(13-21-4-3-5-26(12-21)51-2)39-33(43)31-28(37)14-25-16-40(10-8-27(25)32(31)38)34(44)24-7-6-23-9-11-47-30(23)15-24/h3-7,9,11-12,14-15,20,22,29,41-42H,8,10,13,16-19H2,1-2H3,(H,39,43)/t20?,29-/m0/s1
• InChIKey: WOGVPXZAOKUOJM-PRTIIRGTSA-N
• XLogP: 5.64
• TPSA: 164.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.66
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate?

The IUPAC name of 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate (CID 155712594) is 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate.

What is the SMILES notation for 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate?

The canonical SMILES for 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate is CSc1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)OC(C)OC(=O)OCC(CO)CO)c1.

What is the InChIKey of 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate?

The InChIKey is WOGVPXZAOKUOJM-PRTIIRGTSA-N. The full InChI is InChI=1S/C36H36Cl2N2O10S/c1-20(50-36(46)48-19-22(17-41)18-42)49-35(45)29(13-21-4-3-5-26(12-21)51-2)39-33(43)31-28(37)14-25-16-40(10-8-27(25)32(31)38)34(44)24-7-6-23-9-11-47-30(23)15-24/h3-7,9,11-12,14-15,20,22,29,41-42H,8,10,13,16-19H2,1-2H3,(H,39,43)/t20?,29-/m0/s1.

What are the key properties of 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate?

1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate has a molecular weight of 759.66 g/mol, XLogP of 5.64, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-2-(hydroxymethyl)propoxy]carbonyloxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate is sourced from PubChem (CID 155712594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).