methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate

C46H51N7O9 — CID 59725531

About methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate

methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate (PubChem CID 59725531) has the molecular formula C46H51N7O9 and a molecular weight of 845.95 g/mol. Its IUPAC name is methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 59725531
• Molecular Formula: C46H51N7O9
• Molecular Weight: 845.95 g/mol
• Exact Mass: 845.37
• IUPAC Name: methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)CC(NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NCC(C)=O)C(C)O
• InChI: InChI=1S/C46H51N7O9/c1-28(54)26-49-45(61)41(29(2)55)52-44(60)38(25-40(57)62-3)51-43(59)37(50-42(58)35(47)23-30-27-48-36-22-14-13-21-34(30)36)24-39(56)53-46(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,27,29,35,37-38,41,48,55H,23-26,47H2,1-3H3,(H,49,61)(H,50,58)(H,51,59)(H,52,60)(H,53,56)
• InChIKey: OSBINQZEEHPQBC-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 250.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.95
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate (CID 59725531) is methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate is COC(=O)CC(NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NCC(C)=O)C(C)O.

What is the InChIKey of methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate?

The InChIKey is OSBINQZEEHPQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N7O9/c1-28(54)26-49-45(61)41(29(2)55)52-44(60)38(25-40(57)62-3)51-43(59)37(50-42(58)35(47)23-30-27-48-36-22-14-13-21-34(30)36)24-39(56)53-46(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-22,27,29,35,37-38,41,48,55H,23-26,47H2,1-3H3,(H,49,61)(H,50,58)(H,51,59)(H,52,60)(H,53,56).

What are the key properties of methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate?

methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 845.95 g/mol, XLogP of 1.64, 20 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-[[3-hydroxy-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 59725531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).