ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate

C42H48N4O8 — CID 176576177

About ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate

ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate (PubChem CID 176576177) has the molecular formula C42H48N4O8 and a molecular weight of 736.87 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate
• PubChem CID: 176576177
• Molecular Formula: C42H48N4O8
• Molecular Weight: 736.87 g/mol
• Exact Mass: 736.35
• IUPAC Name: ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate
• SMILES: CCOC(=O)CN(CCOCCNC(=O)c1ncc(-c2cccc(CC)c2)cc1NC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C42H48N4O8/c1-6-28-13-12-14-29(23-28)30-24-36(45-40(49)54-42(3,4)5)38(44-25-30)39(48)43-19-21-51-22-20-46(26-37(47)52-7-2)41(50)53-27-35-33-17-10-8-15-31(33)32-16-9-11-18-34(32)35/h8-18,23-25,35H,6-7,19-22,26-27H2,1-5H3,(H,43,48)(H,45,49)
• InChIKey: JUJXUILFPTWIBI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	7.22
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate?

The IUPAC name of ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate (CID 176576177) is ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate.

What is the SMILES notation for ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate?

The canonical SMILES for ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate is CCOC(=O)CN(CCOCCNC(=O)c1ncc(-c2cccc(CC)c2)cc1NC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate?

The InChIKey is JUJXUILFPTWIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O8/c1-6-28-13-12-14-29(23-28)30-24-36(45-40(49)54-42(3,4)5)38(44-25-30)39(48)43-19-21-51-22-20-46(26-37(47)52-7-2)41(50)53-27-35-33-17-10-8-15-31(33)32-16-9-11-18-34(32)35/h8-18,23-25,35H,6-7,19-22,26-27H2,1-5H3,(H,43,48)(H,45,49).

What are the key properties of ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate?

ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate has a molecular weight of 736.87 g/mol, XLogP of 7.22, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[[5-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]ethoxy]ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetate is sourced from PubChem (CID 176576177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).