1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane

C48H73N5O9 — CID 142090566

About 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane

1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane (PubChem CID 142090566) has the molecular formula C48H73N5O9 and a molecular weight of 864.14 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane
• PubChem CID: 142090566
• Molecular Formula: C48H73N5O9
• Molecular Weight: 864.14 g/mol
• Exact Mass: 863.54
• IUPAC Name: 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane
• SMILES: CC.CCCCCC(=O)C(NC(=O)CNC(=O)C(O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)Cc1cccc(OCCCCO)c1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C46H67N5O9.C2H6/c1-3-5-8-25-38(53)41(33-19-9-6-10-20-33)50-40(55)31-47-45(58)43(56)36(17-4-2)48-44(57)37-24-16-26-51(37)46(59)42(34-21-11-7-12-22-34)49-39(54)30-32-18-15-23-35(29-32)60-28-14-13-27-52;1-2/h6,9-10,15,18-20,23,29,34,36-37,41-43,52,56H,3-5,7-8,11-14,16-17,21-22,24-28,30-31H2,1-2H3,(H,47,58)(H,48,57)(H,49,54)(H,50,55);1-2H3
• InChIKey: DQKSUVGLSXDHDK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.14
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane (CID 142090566) is 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane is CC.CCCCCC(=O)C(NC(=O)CNC(=O)C(O)C(CCC)NC(=O)C1CCCN1C(=O)C(NC(=O)Cc1cccc(OCCCCO)c1)C1CCCCC1)c1ccccc1.

What is the InChIKey of 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane?

The InChIKey is DQKSUVGLSXDHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N5O9.C2H6/c1-3-5-8-25-38(53)41(33-19-9-6-10-20-33)50-40(55)31-47-45(58)43(56)36(17-4-2)48-44(57)37-24-16-26-51(37)46(59)42(34-21-11-7-12-22-34)49-39(54)30-32-18-15-23-35(29-32)60-28-14-13-27-52;1-2/h6,9-10,15,18-20,23,29,34,36-37,41-43,52,56H,3-5,7-8,11-14,16-17,21-22,24-28,30-31H2,1-2H3,(H,47,58)(H,48,57)(H,49,54)(H,50,55);1-2H3.

What are the key properties of 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane?

1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 864.14 g/mol, XLogP of 5.23, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclohexyl-2-[[2-[3-(4-hydroxybutoxy)phenyl]acetyl]amino]acetyl]-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[(2-oxo-1-phenylheptyl)amino]ethyl]amino]hexan-3-yl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 142090566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).