methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate

C38H36N2O6 — CID 57381797

About methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate

methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate (PubChem CID 57381797) has the molecular formula C38H36N2O6 and a molecular weight of 616.71 g/mol. Its IUPAC name is methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate
• PubChem CID: 57381797
• Molecular Formula: C38H36N2O6
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.26
• IUPAC Name: methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate
• SMILES: COC(=O)c1ccccc1C#Cc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H36N2O6/c1-38(2,3)46-24-34(40-37(43)45-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32)35(41)39-33-20-12-6-14-26(33)22-21-25-13-5-7-15-27(25)36(42)44-4/h5-20,32,34H,23-24H2,1-4H3,(H,39,41)(H,40,43)/t34-/m0/s1
• InChIKey: OUOAIYPPHYRJKU-UMSFTDKQSA-N
• XLogP: 6.53
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate?

The IUPAC name of methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate (CID 57381797) is methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate.

What is the SMILES notation for methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate?

The canonical SMILES for methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1ccccc1C#Cc1ccccc1NC(=O)[C@H](COC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate?

The InChIKey is OUOAIYPPHYRJKU-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H36N2O6/c1-38(2,3)46-24-34(40-37(43)45-23-32-30-18-10-8-16-28(30)29-17-9-11-19-31(29)32)35(41)39-33-20-12-6-14-26(33)22-21-25-13-5-7-15-27(25)36(42)44-4/h5-20,32,34H,23-24H2,1-4H3,(H,39,41)(H,40,43)/t34-/m0/s1.

What are the key properties of methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate?

methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 616.71 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 57381797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).