1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

C39H40Cl2N2O12S — CID 155423477

About 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 155423477) has the molecular formula C39H40Cl2N2O12S and a molecular weight of 831.72 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

• Compound Name: 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
• PubChem CID: 155423477
• Molecular Formula: C39H40Cl2N2O12S
• Molecular Weight: 831.72 g/mol
• Exact Mass: 830.17
• IUPAC Name: 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
• SMILES: CC(OC(=O)OCC1COC(C)(C)OC1)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
• InChI: InChI=1S/C39H40Cl2N2O12S/c1-22(55-38(47)51-19-24-20-52-39(2,3)53-21-24)54-37(46)31(15-23-6-5-7-28(14-23)56(4,48)49)42-35(44)33-30(40)16-27-18-43(12-10-29(27)34(33)41)36(45)26-9-8-25-11-13-50-32(25)17-26/h5-9,11,13-14,16-17,22,24,31H,10,12,15,18-21H2,1-4H3,(H,42,44)
• InChIKey: UNUQSKXMAYCXCD-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 176.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.72
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (CID 155423477) is 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate.

What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is CC(OC(=O)OCC1COC(C)(C)OC1)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.

What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The InChIKey is UNUQSKXMAYCXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl2N2O12S/c1-22(55-38(47)51-19-24-20-52-39(2,3)53-21-24)54-37(46)31(15-23-6-5-7-28(14-23)56(4,48)49)42-35(44)33-30(40)16-27-18-43(12-10-29(27)34(33)41)36(45)26-9-8-25-11-13-50-32(25)17-26/h5-9,11,13-14,16-17,22,24,31H,10,12,15,18-21H2,1-4H3,(H,42,44).

What are the key properties of 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 831.72 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxycarbonyloxy]ethyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 155423477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).