tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate

C37H44N2O8 — CID 56641150

About tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate

tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate (PubChem CID 56641150) has the molecular formula C37H44N2O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate
• PubChem CID: 56641150
• Molecular Formula: C37H44N2O8
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.31
• IUPAC Name: tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate
• SMILES: CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C37H44N2O8/c1-36(2,3)46-32(40)25-19-17-24(18-20-25)22-44-33(41)31(16-11-21-38-34(42)47-37(4,5)6)39-35(43)45-23-30-28-14-9-7-12-26(28)27-13-8-10-15-29(27)30/h7-10,12-15,17-20,30-31H,11,16,21-23H2,1-6H3,(H,38,42)(H,39,43)/t31-/m0/s1
• InChIKey: BCOACVXFBDRMMT-HKBQPEDESA-N
• XLogP: 6.90
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate?

The IUPAC name of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate (CID 56641150) is tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate?

The canonical SMILES for tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate is CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCc1ccc(C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate?

The InChIKey is BCOACVXFBDRMMT-HKBQPEDESA-N. The full InChI is InChI=1S/C37H44N2O8/c1-36(2,3)46-32(40)25-19-17-24(18-20-25)22-44-33(41)31(16-11-21-38-34(42)47-37(4,5)6)39-35(43)45-23-30-28-14-9-7-12-26(28)27-13-8-10-15-29(27)30/h7-10,12-15,17-20,30-31H,11,16,21-23H2,1-6H3,(H,38,42)(H,39,43)/t31-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate?

tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate has a molecular weight of 644.77 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate is sourced from PubChem (CID 56641150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).