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

C39H40Cl2N2O10S3 — CID 163263866

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

1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate (PubChem CID 163263866) has the molecular formula C39H40Cl2N2O10S3 and a molecular weight of 863.86 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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate.

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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate
• PubChem CID: 163263866
• Molecular Formula: C39H40Cl2N2O10S3
• Molecular Weight: 863.86 g/mol
• Exact Mass: 862.12
• IUPAC Name: 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate
• SMILES: CC(OC(=O)CCCC[C@@H]1CCS(=O)S1)OC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
• InChI: InChI=1S/C39H40Cl2N2O10S3/c1-23(52-34(44)9-4-3-7-28-14-17-55(48)54-28)53-39(47)32(19-24-6-5-8-29(18-24)56(2,49)50)42-37(45)35-31(40)20-27-22-43(15-12-30(27)36(35)41)38(46)26-11-10-25-13-16-51-33(25)21-26/h5-6,8,10-11,13,16,18,20-21,23,28,32H,3-4,7,9,12,14-15,17,19,22H2,1-2H3,(H,42,45)/t23?,28-,32+,55?/m1/s1
• InChIKey: JLBABCNYSQMABU-MCMLBRMLSA-N
• XLogP: 6.84
• TPSA: 166.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.86
LogP ≤ 5	6.84
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'}, {'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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate?

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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate (CID 163263866) is 1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate.

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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate?

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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate is CC(OC(=O)CCCC[C@@H]1CCS(=O)S1)OC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2.

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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate?

The InChIKey is JLBABCNYSQMABU-MCMLBRMLSA-N. The full InChI is InChI=1S/C39H40Cl2N2O10S3/c1-23(52-34(44)9-4-3-7-28-14-17-55(48)54-28)53-39(47)32(19-24-6-5-8-29(18-24)56(2,49)50)42-37(45)35-31(40)20-27-22-43(15-12-30(27)36(35)41)38(46)26-11-10-25-13-16-51-33(25)21-26/h5-6,8,10-11,13,16,18,20-21,23,28,32H,3-4,7,9,12,14-15,17,19,22H2,1-2H3,(H,42,45)/t23?,28-,32+,55?/m1/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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate?

1-[(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate has a molecular weight of 863.86 g/mol, XLogP of 6.84, 14 rotatable bonds, 1 hydrogen bond donors, and 11 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-methylsulfonylphenyl)propanoyl]oxyethyl 5-[(3R)-1-oxodithiolan-3-yl]pentanoate is sourced from PubChem (CID 163263866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).