3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate

C43H46Cl2N2O12S3 — CID 170431881

About 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate

3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 170431881) has the molecular formula C43H46Cl2N2O12S3 and a molecular weight of 949.95 g/mol. Its IUPAC name is 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

• Compound Name: 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate
• PubChem CID: 170431881
• Molecular Formula: C43H46Cl2N2O12S3
• Molecular Weight: 949.95 g/mol
• Exact Mass: 948.16
• IUPAC Name: 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate
• SMILES: CC(OC(=O)OCCCOC(=O)CCCCC1CCSS1)OC(=O)C(Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
• InChI: InChI=1S/C43H46Cl2N2O12S3/c1-26(59-43(52)57-18-6-17-56-37(48)10-4-3-8-31-15-20-60-61-31)58-42(51)35(22-27-7-5-9-32(21-27)62(2,53)54)46-40(49)38-34(44)23-30-25-47(16-13-33(30)39(38)45)41(50)29-12-11-28-14-19-55-36(28)24-29/h5,7,9,11-12,14,19,21,23-24,26,31,35H,3-4,6,8,10,13,15-18,20,22,25H2,1-2H3,(H,46,49)
• InChIKey: DLCIOIQWIMBNEJ-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 184.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.95
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate?

The IUPAC name of 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate (CID 170431881) is 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate.

What is the SMILES notation for 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate?

The canonical SMILES for 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate is CC(OC(=O)OCCCOC(=O)CCCCC1CCSS1)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 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate?

The InChIKey is DLCIOIQWIMBNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl2N2O12S3/c1-26(59-43(52)57-18-6-17-56-37(48)10-4-3-8-31-15-20-60-61-31)58-42(51)35(22-27-7-5-9-32(21-27)62(2,53)54)46-40(49)38-34(44)23-30-25-47(16-13-33(30)39(38)45)41(50)29-12-11-28-14-19-55-36(28)24-29/h5,7,9,11-12,14,19,21,23-24,26,31,35H,3-4,6,8,10,13,15-18,20,22,25H2,1-2H3,(H,46,49).

What are the key properties of 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate?

3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 949.95 g/mol, XLogP of 8.37, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethoxycarbonyloxy]propyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 170431881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).