(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

C39H55ClN2O6Si — CID 89103286

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (PubChem CID 89103286) has the molecular formula C39H55ClN2O6Si and a molecular weight of 711.42 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.

Molecular Properties

• Compound Name: (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
• PubChem CID: 89103286
• Molecular Formula: C39H55ClN2O6Si
• Molecular Weight: 711.42 g/mol
• Exact Mass: 710.35
• IUPAC Name: (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
• SMILES: COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)OC1=O
• InChI: InChI=1S/C39H55ClN2O6Si/c1-28(26-29(2)34-23-24-35(46-7)38(45)47-34)16-13-14-20-36(43)42-33(27-31-17-11-10-12-18-31)37(44)41-25-15-19-32(22-21-30(3)40)48-49(8,9)39(4,5)6/h10-18,20-21,24-26,29,32-34H,19,22-23,27H2,1-9H3,(H,41,44)(H,42,43)/b16-13-,20-14-,25-15-,28-26+,30-21+/t29-,32+,33-,34-/m0/s1
• InChIKey: NBKJGFUGVFNNMU-OWPDIKSVSA-N
• XLogP: 8.20
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.42
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?

The IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (CID 89103286) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.

What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?

The canonical SMILES for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)OC1=O.

What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?

The InChIKey is NBKJGFUGVFNNMU-OWPDIKSVSA-N. The full InChI is InChI=1S/C39H55ClN2O6Si/c1-28(26-29(2)34-23-24-35(46-7)38(45)47-34)16-13-14-20-36(43)42-33(27-31-17-11-10-12-18-31)37(44)41-25-15-19-32(22-21-30(3)40)48-49(8,9)39(4,5)6/h10-18,20-21,24-26,29,32-34H,19,22-23,27H2,1-9H3,(H,41,44)(H,42,43)/b16-13-,20-14-,25-15-,28-26+,30-21+/t29-,32+,33-,34-/m0/s1.

What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide has a molecular weight of 711.42 g/mol, XLogP of 8.20, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is sourced from PubChem (CID 89103286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).