prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate

C39H46N4O9 — CID 101062682

About prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate

prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate (PubChem CID 101062682) has the molecular formula C39H46N4O9 and a molecular weight of 714.82 g/mol. Its IUPAC name is prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate
• PubChem CID: 101062682
• Molecular Formula: C39H46N4O9
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.33
• IUPAC Name: prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate
• SMILES: C=CCOC(=O)CN(CCNC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C39H46N4O9/c1-5-23-49-35(45)25-43(38(48)51-27-33-31-17-11-9-15-29(31)30-16-10-12-18-32(30)33)21-19-40-34(44)24-42(22-20-41-36(46)52-39(2,3)4)37(47)50-26-28-13-7-6-8-14-28/h5-18,33H,1,19-27H2,2-4H3,(H,40,44)(H,41,46)
• InChIKey: FREIOZUQXRLUQU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate?

The IUPAC name of prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate (CID 101062682) is prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate.

What is the SMILES notation for prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate?

The canonical SMILES for prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate is C=CCOC(=O)CN(CCNC(=O)CN(CCNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate?

The InChIKey is FREIOZUQXRLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O9/c1-5-23-49-35(45)25-43(38(48)51-27-33-31-17-11-9-15-29(31)30-16-10-12-18-32(30)33)21-19-40-34(44)24-42(22-20-41-36(46)52-39(2,3)4)37(47)50-26-28-13-7-6-8-14-28/h5-18,33H,1,19-27H2,2-4H3,(H,40,44)(H,41,46).

What are the key properties of prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate?

prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate has a molecular weight of 714.82 g/mol, XLogP of 5.25, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 101062682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).