(2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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

C37H48N6O8 — CID 162994077

About (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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

(2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 162994077) has the molecular formula C37H48N6O8 and a molecular weight of 704.83 g/mol. Its IUPAC name is (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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: (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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: 162994077
• Molecular Formula: C37H48N6O8
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.35
• IUPAC Name: (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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: C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C37H48N6O8/c1-5-6-7-8-12-19-31(44)39-27(22-26-15-10-9-11-16-26)33(46)40-28-23-51-37(50)30-18-14-21-43(30)34(47)24(2)38-32(45)25(3)41(4)36(49)29-17-13-20-42(29)35(28)48/h5-12,15-16,19,24-25,27-30H,13-14,17-18,20-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/b6-5+,8-7+,19-12+/t24-,25-,27-,28+,29-,30-/m0/s1
• InChIKey: UMDXSUFDIAGURI-ABDRTAMBSA-N
• XLogP: 0.78
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	0.78
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 (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 162994077) is (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 C/C=C/C=C/C=C/C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 UMDXSUFDIAGURI-ABDRTAMBSA-N. The full InChI is InChI=1S/C37H48N6O8/c1-5-6-7-8-12-19-31(44)39-27(22-26-15-10-9-11-16-26)33(46)40-28-23-51-37(50)30-18-14-21-43(30)34(47)24(2)38-32(45)25(3)41(4)36(49)29-17-13-20-42(29)35(28)48/h5-12,15-16,19,24-25,27-30H,13-14,17-18,20-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/b6-5+,8-7+,19-12+/t24-,25-,27-,28+,29-,30-/m0/s1.

What are the key properties of (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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?

(2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 704.83 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3R,7S,13S,16S,19S)-13,16,17-trimethyl-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 162994077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).