3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate

C48H72N4O16 — CID 170597077

About 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate

3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 170597077) has the molecular formula C48H72N4O16 and a molecular weight of 961.12 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 170597077
• Molecular Formula: C48H72N4O16
• Molecular Weight: 961.12 g/mol
• Exact Mass: 960.49
• IUPAC Name: 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate
• SMILES: C=CCOC(=O)CCOCCOCCOCCN(C)C.CN(CCOCCOCCOCCC(=O)O)C(=O)CN(CC=O)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H45N3O11.C14H27NO5/c1-36(14-19-46-21-23-47-22-20-45-17-11-33(41)42)32(40)24-37(13-15-38)31(39)10-16-44-18-12-35-34(43)48-25-30-28-8-4-2-6-26(28)27-7-3-5-9-29(27)30;1-4-7-20-14(16)5-8-17-10-12-19-13-11-18-9-6-15(2)3/h2-9,15,30H,10-14,16-25H2,1H3,(H,35,43)(H,41,42);4H,1,5-13H2,2-3H3
• InChIKey: DLAFOJGIHNWUNM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 227.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 38
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.12
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate (CID 170597077) is 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate is C=CCOC(=O)CCOCCOCCOCCN(C)C.CN(CCOCCOCCOCCC(=O)O)C(=O)CN(CC=O)C(=O)CCOCCNC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is DLAFOJGIHNWUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O11.C14H27NO5/c1-36(14-19-46-21-23-47-22-20-45-17-11-33(41)42)32(40)24-37(13-15-38)31(39)10-16-44-18-12-35-34(43)48-25-30-28-8-4-2-6-26(28)27-7-3-5-9-29(27)30;1-4-7-20-14(16)5-8-17-10-12-19-13-11-18-9-6-15(2)3/h2-9,15,30H,10-14,16-25H2,1H3,(H,35,43)(H,41,42);4H,1,5-13H2,2-3H3.

What are the key properties of 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate?

3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 961.12 g/mol, XLogP of 2.66, 38 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[2-[3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]propanoyl-(2-oxoethyl)amino]acetyl]-methylamino]ethoxy]ethoxy]ethoxy]propanoic acid;prop-2-enyl 3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 170597077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).