methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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

C61H61N7O11 — CID 59725550

About methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-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 59725550) has the molecular formula C61H61N7O11 and a molecular weight of 1068.20 g/mol. Its IUPAC name is methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-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: 59725550
• Molecular Formula: C61H61N7O11
• Molecular Weight: 1068.20 g/mol
• Exact Mass: 1067.44
• IUPAC Name: methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)NCC(C)=O)C(C)O
• InChI: InChI=1S/C61H61N7O11/c1-37(69)34-63-59(76)55(38(2)70)67-58(75)52(33-54(72)78-3)65-57(74)51(32-53(71)68-61(40-19-7-4-8-20-40,41-21-9-5-10-22-41)42-23-11-6-12-24-42)64-56(73)50(31-39-35-62-49-30-18-17-25-43(39)49)66-60(77)79-36-48-46-28-15-13-26-44(46)45-27-14-16-29-47(45)48/h4-30,35,38,48,50-52,55,62,70H,31-34,36H2,1-3H3,(H,63,76)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,71)
• InChIKey: VSKZNODZMXNMRF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 263.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1068.20
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-(9H-fluoren-9-ylmethoxycarbonylamino)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-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 59725550) is methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-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(Cc1c[nH]c2ccccc12)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C(=O)NCC(C)=O)C(C)O.

What is the InChIKey of methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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 VSKZNODZMXNMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61N7O11/c1-37(69)34-63-59(76)55(38(2)70)67-58(75)52(33-54(72)78-3)65-57(74)51(32-53(71)68-61(40-19-7-4-8-20-40,41-21-9-5-10-22-41)42-23-11-6-12-24-42)64-56(73)50(31-39-35-62-49-30-18-17-25-43(39)49)66-60(77)79-36-48-46-28-15-13-26-44(46)45-27-14-16-29-47(45)48/h4-30,35,38,48,50-52,55,62,70H,31-34,36H2,1-3H3,(H,63,76)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,71).

What are the key properties of methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-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 1068.20 g/mol, XLogP of 5.22, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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 59725550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).