(2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate

C37H31F5N2O7 — CID 10439774

About (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate

(2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate (PubChem CID 10439774) has the molecular formula C37H31F5N2O7 and a molecular weight of 710.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate
• PubChem CID: 10439774
• Molecular Formula: C37H31F5N2O7
• Molecular Weight: 710.65 g/mol
• Exact Mass: 710.21
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1
• InChI: InChI=1S/C37H31F5N2O7/c1-37(2,3)51-27(45)16-26(44-36(48)49-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25)34(46)43-17-19-9-8-10-20(15-19)35(47)50-33-31(41)29(39)28(38)30(40)32(33)42/h4-15,25-26H,16-18H2,1-3H3,(H,43,46)(H,44,48)/t26-/m0/s1
• InChIKey: LTOOGSATUWPMHK-SANMLTNESA-N
• XLogP: 6.86
• TPSA: 120.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.65
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate (CID 10439774) is (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCc1cccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)c1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate?

The InChIKey is LTOOGSATUWPMHK-SANMLTNESA-N. The full InChI is InChI=1S/C37H31F5N2O7/c1-37(2,3)51-27(45)16-26(44-36(48)49-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25)34(46)43-17-19-9-8-10-20(15-19)35(47)50-33-31(41)29(39)28(38)30(40)32(33)42/h4-15,25-26H,16-18H2,1-3H3,(H,43,46)(H,44,48)/t26-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate?

(2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate has a molecular weight of 710.65 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]methyl]benzoate is sourced from PubChem (CID 10439774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).