(3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C42H47N3O6S — CID 139654280

About (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 139654280) has the molecular formula C42H47N3O6S and a molecular weight of 721.92 g/mol. Its IUPAC name is (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 139654280
• Molecular Formula: C42H47N3O6S
• Molecular Weight: 721.92 g/mol
• Exact Mass: 721.32
• IUPAC Name: (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
• InChI: InChI=1S/C42H47N3O6S/c1-28(2)36(38(47)45-26-30-18-16-15-17-29(30)25-35(45)39(48)49)44-37(46)34(43-40(50)51-41(3,4)5)27-52-42(31-19-9-6-10-20-31,32-21-11-7-12-22-32)33-23-13-8-14-24-33/h6-24,28,34-36H,25-27H2,1-5H3,(H,43,50)(H,44,46)(H,48,49)/t34-,35+,36-/m0/s1
• InChIKey: GQAJBQKFXURLDX-PDHQKIGBSA-N
• XLogP: 6.78
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.92
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 139654280) is (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.

What is the InChIKey of (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is GQAJBQKFXURLDX-PDHQKIGBSA-N. The full InChI is InChI=1S/C42H47N3O6S/c1-28(2)36(38(47)45-26-30-18-16-15-17-29(30)25-35(45)39(48)49)44-37(46)34(43-40(50)51-41(3,4)5)27-52-42(31-19-9-6-10-20-31,32-21-11-7-12-22-32)33-23-13-8-14-24-33/h6-24,28,34-36H,25-27H2,1-5H3,(H,43,50)(H,44,46)(H,48,49)/t34-,35+,36-/m0/s1.

What are the key properties of (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 721.92 g/mol, XLogP of 6.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2S)-3-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 139654280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).