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

C35H55ClN2O5Si — CID 88857360

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESC/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=CC(=O)O1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H55ClN2O5Si/c1-25(24-26(2)29-18-14-20-31(40)42-29)16-12-13-19-30(39)38-32(34(4,5)6)33(41)37-23-15-17-28(22-21-27(3)36)43-44(10,11)35(7,8)9/h12-16,19-21,23-24,26,28-29,32H,17-18,22H2,1-11H3,(H,37,41)(H,38,39)/b16-12-,19-13-,23-15-,25-24+,27-21+/t26-,28+,29-,32+/m0/s1
InChIKeyARSSGLDULHVPPP-DILTVHCDSA-N
MW647.37 g/mol
LogP8.03
Rot. Bonds14

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (PubChem CID 88857360) has the molecular formula C35H55ClN2O5Si and a molecular weight of 647.37 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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
PubChem CID88857360
Molecular FormulaC35H55ClN2O5Si
Molecular Weight647.37 g/mol
Exact Mass646.36
IUPAC Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESC/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=CC(=O)O1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H55ClN2O5Si/c1-25(24-26(2)29-18-14-20-31(40)42-29)16-12-13-19-30(39)38-32(34(4,5)6)33(41)37-23-15-17-28(22-21-27(3)36)43-44(10,11)35(7,8)9/h12-16,19-21,23-24,26,28-29,32H,17-18,22H2,1-11H3,(H,37,41)(H,38,39)/b16-12-,19-13-,23-15-,25-24+,27-21+/t26-,28+,29-,32+/m0/s1
InChIKeyARSSGLDULHVPPP-DILTVHCDSA-N
XLogP8.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.37
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide with MolForge

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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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (CID 88857360) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is C/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=CC(=O)O1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The InChIKey is ARSSGLDULHVPPP-DILTVHCDSA-N. The full InChI is InChI=1S/C35H55ClN2O5Si/c1-25(24-26(2)29-18-14-20-31(40)42-29)16-12-13-19-30(39)38-32(34(4,5)6)33(41)37-23-15-17-28(22-21-27(3)36)43-44(10,11)35(7,8)9/h12-16,19-21,23-24,26,28-29,32H,17-18,22H2,1-11H3,(H,37,41)(H,38,39)/b16-12-,19-13-,23-15-,25-24+,27-21+/t26-,28+,29-,32+/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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide has a molecular weight of 647.37 g/mol, XLogP of 8.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is sourced from PubChem (CID 88857360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).