N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide

C38H50N6O8 — CID 118797184

About N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide

N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide (PubChem CID 118797184) has the molecular formula C38H50N6O8 and a molecular weight of 718.85 g/mol. Its IUPAC name is N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide.

Molecular Properties

• Compound Name: N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide
• PubChem CID: 118797184
• Molecular Formula: C38H50N6O8
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.37
• IUPAC Name: N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide
• SMILES: CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)NC1COC(=O)C2CC(C)CN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)
• InChIKey: ZGRSXMWWGUOTAO-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide?

The IUPAC name of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide (CID 118797184) is N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide.

What is the SMILES notation for N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide?

The canonical SMILES for N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide is CC=CC=CC=CC(=O)NC(Cc1ccccc1)C(=O)NC1COC(=O)C2CC(C)CN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C2CCCN2C1=O.

What is the InChIKey of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide?

The InChIKey is ZGRSXMWWGUOTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47).

What are the key properties of N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide?

N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide has a molecular weight of 718.85 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-oxo-3-phenyl-1-[(9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl)amino]propan-2-yl]octa-2,4,6-trienamide is sourced from PubChem (CID 118797184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).