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

C48H60N4O6S2 — CID 67845051

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

2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67845051) has the molecular formula C48H60N4O6S2 and a molecular weight of 853.16 g/mol. Its IUPAC name is 2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67845051
• Molecular Formula: C48H60N4O6S2
• Molecular Weight: 853.16 g/mol
• Exact Mass: 852.40
• IUPAC Name: 2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C1Cc2ccccc2CN1C(=O)[C@H](CC(C)C)NCC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C48H60N4O6S2/c1-33(2)28-41(44(54)52-31-35-19-17-16-18-34(35)29-42(52)43(53)51-40(45(55)56)26-27-59-6)49-30-39(50-46(57)58-47(3,4)5)32-60-48(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-25,33,39-42,49H,26-32H2,1-6H3,(H,50,57)(H,51,53)(H,55,56)/t39?,40?,41-,42?/m0/s1
• InChIKey: IQGRIWQQNLDZBD-FCFABQGBSA-N
• XLogP: 7.89
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.16
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	4
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)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 67845051) is 2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid.

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

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

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

The InChIKey is IQGRIWQQNLDZBD-FCFABQGBSA-N. The full InChI is InChI=1S/C48H60N4O6S2/c1-33(2)28-41(44(54)52-31-35-19-17-16-18-34(35)29-42(52)43(53)51-40(45(55)56)26-27-59-6)49-30-39(50-46(57)58-47(3,4)5)32-60-48(36-20-10-7-11-21-36,37-22-12-8-13-23-37)38-24-14-9-15-25-38/h7-25,33,39-42,49H,26-32H2,1-6H3,(H,50,57)(H,51,53)(H,55,56)/t39?,40?,41-,42?/m0/s1.

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

2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 853.16 g/mol, XLogP of 7.89, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropyl]amino]pentanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67845051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).