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

C40H42Cl2N2O9S3 — CID 170431857

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

3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate (PubChem CID 170431857) has the molecular formula C40H42Cl2N2O9S3 and a molecular weight of 861.89 g/mol. Its IUPAC name is 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate.

Molecular Properties

• Compound Name: 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
• PubChem CID: 170431857
• Molecular Formula: C40H42Cl2N2O9S3
• Molecular Weight: 861.89 g/mol
• Exact Mass: 860.14
• IUPAC Name: 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
• SMILES: CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)OCCCOC(=O)CCCCC2CCSS2)c1
• InChI: InChI=1S/C40H42Cl2N2O9S3/c1-56(49,50)30-8-4-6-25(20-30)21-33(40(48)53-17-5-16-52-35(45)9-3-2-7-29-14-19-54-55-29)43-38(46)36-32(41)22-28-24-44(15-12-31(28)37(36)42)39(47)27-11-10-26-13-18-51-34(26)23-27/h4,6,8,10-11,13,18,20,22-23,29,33H,2-3,5,7,9,12,14-17,19,21,24H2,1H3,(H,43,46)
• InChIKey: MTJBXMAUTIQBPL-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 149.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.89
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate (CID 170431857) is 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate.

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

The canonical SMILES for 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate is CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)OCCCOC(=O)CCCCC2CCSS2)c1.

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

The InChIKey is MTJBXMAUTIQBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42Cl2N2O9S3/c1-56(49,50)30-8-4-6-25(20-30)21-33(40(48)53-17-5-16-52-35(45)9-3-2-7-29-14-19-54-55-29)43-38(46)36-32(41)22-28-24-44(15-12-31(28)37(36)42)39(47)27-11-10-26-13-18-51-34(26)23-27/h4,6,8,10-11,13,18,20,22-23,29,33H,2-3,5,7,9,12,14-17,19,21,24H2,1H3,(H,43,46).

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

3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate has a molecular weight of 861.89 g/mol, XLogP of 7.87, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate is sourced from PubChem (CID 170431857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).