9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate

C36H47N3O13 — CID 176610901

About 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176610901) has the molecular formula C36H47N3O13 and a molecular weight of 729.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 176610901
• Molecular Formula: C36H47N3O13
• Molecular Weight: 729.78 g/mol
• Exact Mass: 729.31
• IUPAC Name: 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NC1CC(C(=O)NCCCOCC(=O)OCC2OC(O)C(O)C(O)C2O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1
• InChI: InChI=1S/C36H47N3O13/c1-36(2,3)52-34(46)38-20-15-26(32(44)37-13-8-14-48-19-28(40)49-18-27-29(41)30(42)31(43)33(45)51-27)39(16-20)35(47)50-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h4-7,9-12,20,25-27,29-31,33,41-43,45H,8,13-19H2,1-3H3,(H,37,44)(H,38,46)
• InChIKey: QEMQDUBTXYUXCT-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 222.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.78
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate (CID 176610901) is 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC1CC(C(=O)NCCCOCC(=O)OCC2OC(O)C(O)C(O)C2O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is QEMQDUBTXYUXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O13/c1-36(2,3)52-34(46)38-20-15-26(32(44)37-13-8-14-48-19-28(40)49-18-27-29(41)30(42)31(43)33(45)51-27)39(16-20)35(47)50-17-25-23-11-6-4-9-21(23)22-10-5-7-12-24(22)25/h4-7,9-12,20,25-27,29-31,33,41-43,45H,8,13-19H2,1-3H3,(H,37,44)(H,38,46).

What are the key properties of 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate?

9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 729.78 g/mol, XLogP of 0.77, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[2-oxo-2-[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]ethoxy]propylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176610901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).