1-(3-hydroxypropoxycarbonyloxy)ethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate

C35H34Cl2N2O9S — CID 163263880

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

1-(3-hydroxypropoxycarbonyloxy)ethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate (PubChem CID 163263880) has the molecular formula C35H34Cl2N2O9S and a molecular weight of 729.64 g/mol. Its IUPAC name is 1-(3-hydroxypropoxycarbonyloxy)ethyl (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-hydroxypropoxycarbonyloxy)ethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate
• PubChem CID: 163263880
• Molecular Formula: C35H34Cl2N2O9S
• Molecular Weight: 729.64 g/mol
• Exact Mass: 728.14
• IUPAC Name: 1-(3-hydroxypropoxycarbonyloxy)ethyl (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)OCCCO)c1
• InChI: InChI=1S/C35H34Cl2N2O9S/c1-20(48-35(44)46-13-4-12-40)47-34(43)28(16-21-5-3-6-25(15-21)49-2)38-32(41)30-27(36)17-24-19-39(11-9-26(24)31(30)37)33(42)23-8-7-22-10-14-45-29(22)18-23/h3,5-8,10,14-15,17-18,20,28,40H,4,9,11-13,16,19H2,1-2H3,(H,38,41)/t20?,28-/m0/s1
• InChIKey: BBXCUVCSAVLPFF-GPIXMLASSA-N
• XLogP: 6.43
• TPSA: 144.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropoxycarbonyloxy)ethyl (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-hydroxypropoxycarbonyloxy)ethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfanylphenyl)propanoate (CID 163263880) is 1-(3-hydroxypropoxycarbonyloxy)ethyl (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-hydroxypropoxycarbonyloxy)ethyl (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-hydroxypropoxycarbonyloxy)ethyl (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)OCCCO)c1.

What is the InChIKey of 1-(3-hydroxypropoxycarbonyloxy)ethyl (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 BBXCUVCSAVLPFF-GPIXMLASSA-N. The full InChI is InChI=1S/C35H34Cl2N2O9S/c1-20(48-35(44)46-13-4-12-40)47-34(43)28(16-21-5-3-6-25(15-21)49-2)38-32(41)30-27(36)17-24-19-39(11-9-26(24)31(30)37)33(42)23-8-7-22-10-14-45-29(22)18-23/h3,5-8,10,14-15,17-18,20,28,40H,4,9,11-13,16,19H2,1-2H3,(H,38,41)/t20?,28-/m0/s1.

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

1-(3-hydroxypropoxycarbonyloxy)ethyl (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 729.64 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypropoxycarbonyloxy)ethyl (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 163263880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).