2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

C47H56N4O6S2 — CID 67845037

About 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67845037) has the molecular formula C47H56N4O6S2 and a molecular weight of 837.12 g/mol. Its IUPAC name is 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67845037
• Molecular Formula: C47H56N4O6S2
• Molecular Weight: 837.12 g/mol
• Exact Mass: 836.36
• IUPAC Name: 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C47H56N4O6S2/c1-46(2,3)57-45(56)48-38(32-59-47(35-19-8-5-9-20-35,36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-50-27-16-25-40(50)43(53)51-30-34-18-15-14-17-33(34)29-41(51)42(52)49-39(44(54)55)26-28-58-4/h5-15,17-24,38-41H,16,25-32H2,1-4H3,(H,48,56)(H,49,52)(H,54,55)/t38?,39?,40-,41?/m0/s1
• InChIKey: MTZIIMUKMCQNEI-FSELACKXSA-N
• XLogP: 7.35
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.12
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 67845037) is 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1CC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is MTZIIMUKMCQNEI-FSELACKXSA-N. The full InChI is InChI=1S/C47H56N4O6S2/c1-46(2,3)57-45(56)48-38(32-59-47(35-19-8-5-9-20-35,36-21-10-6-11-22-36)37-23-12-7-13-24-37)31-50-27-16-25-40(50)43(53)51-30-34-18-15-14-17-33(34)29-41(51)42(52)49-39(44(54)55)26-28-58-4/h5-15,17-24,38-41H,16,25-32H2,1-4H3,(H,48,56)(H,49,52)(H,54,55)/t38?,39?,40-,41?/m0/s1.

What are the key properties of 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 837.12 g/mol, XLogP of 7.35, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67845037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).