1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate

C36H36Cl2N2O8S — CID 155230122

About 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate

1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate (PubChem CID 155230122) has the molecular formula C36H36Cl2N2O8S and a molecular weight of 727.66 g/mol. Its IUPAC name is 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate
• PubChem CID: 155230122
• Molecular Formula: C36H36Cl2N2O8S
• Molecular Weight: 727.66 g/mol
• Exact Mass: 726.16
• IUPAC Name: 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate
• SMILES: CC(OC(=O)[C@H](Cc1cccc(S(C)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)OC(=O)C(C)(C)C
• InChI: InChI=1S/C36H36Cl2N2O8S/c1-20(48-35(44)36(2,3)4)47-34(43)28(16-21-7-6-8-25(15-21)49(5)45)39-32(41)30-27(37)17-24-19-40(13-11-26(24)31(30)38)33(42)23-10-9-22-12-14-46-29(22)18-23/h6-10,12,14-15,17-18,20,28H,11,13,16,19H2,1-5H3,(H,39,41)/t20?,28-,49?/m0/s1
• InChIKey: MKRJRIPTXQGSTJ-DCLIXCCUSA-N
• XLogP: 6.50
• TPSA: 132.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate?

The IUPAC name of 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate (CID 155230122) is 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate?

The canonical SMILES for 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate is CC(OC(=O)[C@H](Cc1cccc(S(C)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)OC(=O)C(C)(C)C.

What is the InChIKey of 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate?

The InChIKey is MKRJRIPTXQGSTJ-DCLIXCCUSA-N. The full InChI is InChI=1S/C36H36Cl2N2O8S/c1-20(48-35(44)36(2,3)4)47-34(43)28(16-21-7-6-8-25(15-21)49(5)45)39-32(41)30-27(37)17-24-19-40(13-11-26(24)31(30)38)33(42)23-10-9-22-12-14-46-29(22)18-23/h6-10,12,14-15,17-18,20,28H,11,13,16,19H2,1-5H3,(H,39,41)/t20?,28-,49?/m0/s1.

What are the key properties of 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate?

1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate has a molecular weight of 727.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfinylphenyl)propanoyl]oxyethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155230122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).