1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

C41H44Cl2N4O11S3 — CID 167031351

About 1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate

1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 167031351) has the molecular formula C41H44Cl2N4O11S3 and a molecular weight of 935.93 g/mol. Its IUPAC name is 1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-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-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
• PubChem CID: 167031351
• Molecular Formula: C41H44Cl2N4O11S3
• Molecular Weight: 935.93 g/mol
• Exact Mass: 934.15
• IUPAC Name: 1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
• SMILES: CC(=O)N[C@H](C)CSSC[C@H](NC(C)=O)C(=O)OC(C)OC(=O)[C@H](Cc1cccc(S(C)(=O)=O)c1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2
• InChI: InChI=1S/C41H44Cl2N4O11S3/c1-22(44-23(2)48)20-59-60-21-34(45-24(3)49)41(53)58-25(4)57-40(52)33(16-26-7-6-8-30(15-26)61(5,54)55)46-38(50)36-32(42)17-29-19-47(13-11-31(29)37(36)43)39(51)28-10-9-27-12-14-56-35(27)18-28/h6-10,12,14-15,17-18,22,25,33-34H,11,13,16,19-21H2,1-5H3,(H,44,48)(H,45,49)(H,46,50)/t22-,25?,33+,34+/m1/s1
• InChIKey: LCPVGZDNWKTFDW-UCDOEJRPSA-N
• XLogP: 5.53
• TPSA: 207.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.93
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-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-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate (CID 167031351) is 1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-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-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-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-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate is CC(=O)N[C@H](C)CSSC[C@H](NC(C)=O)C(=O)OC(C)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-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

The InChIKey is LCPVGZDNWKTFDW-UCDOEJRPSA-N. The full InChI is InChI=1S/C41H44Cl2N4O11S3/c1-22(44-23(2)48)20-59-60-21-34(45-24(3)49)41(53)58-25(4)57-40(52)33(16-26-7-6-8-30(15-26)61(5,54)55)46-38(50)36-32(42)17-29-19-47(13-11-31(29)37(36)43)39(51)28-10-9-27-12-14-56-35(27)18-28/h6-10,12,14-15,17-18,22,25,33-34H,11,13,16,19-21H2,1-5H3,(H,44,48)(H,45,49)(H,46,50)/t22-,25?,33+,34+/m1/s1.

What are the key properties of 1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate?

1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-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 935.93 g/mol, XLogP of 5.53, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-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 167031351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).