(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

C46H60N2O5Si — CID 58139527

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H60N2O5Si/c1-11-12-23-37(53-54(46(8,9)10,38-25-15-13-16-26-38)39-27-17-14-18-28-39)24-21-32-47-43(50)42(45(5,6)7)48-41(49)29-20-19-22-34(2)33-36(4)40-31-30-35(3)44(51)52-40/h13-22,25-30,32-33,36-37,40,42H,23-24,31H2,1-10H3,(H,47,50)(H,48,49)/b22-19-,29-20-,32-21-,34-33+/t36-,37-,40-,42+/m0/s1
InChIKeyPXMQRGSNJWZCKV-XMXIACAWSA-N
MW749.08 g/mol
LogP7.85
Rot. Bonds15

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (PubChem CID 58139527) has the molecular formula C46H60N2O5Si and a molecular weight of 749.08 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
PubChem CID58139527
Molecular FormulaC46H60N2O5Si
Molecular Weight749.08 g/mol
Exact Mass748.43
IUPAC Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H60N2O5Si/c1-11-12-23-37(53-54(46(8,9)10,38-25-15-13-16-26-38)39-27-17-14-18-28-39)24-21-32-47-43(50)42(45(5,6)7)48-41(49)29-20-19-22-34(2)33-36(4)40-31-30-35(3)44(51)52-40/h13-22,25-30,32-33,36-37,40,42H,23-24,31H2,1-10H3,(H,47,50)(H,48,49)/b22-19-,29-20-,32-21-,34-33+/t36-,37-,40-,42+/m0/s1
InChIKeyPXMQRGSNJWZCKV-XMXIACAWSA-N
XLogP7.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.08
LogP ≤ 57.85
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-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-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (CID 58139527) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-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-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The InChIKey is PXMQRGSNJWZCKV-XMXIACAWSA-N. The full InChI is InChI=1S/C46H60N2O5Si/c1-11-12-23-37(53-54(46(8,9)10,38-25-15-13-16-26-38)39-27-17-14-18-28-39)24-21-32-47-43(50)42(45(5,6)7)48-41(49)29-20-19-22-34(2)33-36(4)40-31-30-35(3)44(51)52-40/h13-22,25-30,32-33,36-37,40,42H,23-24,31H2,1-10H3,(H,47,50)(H,48,49)/b22-19-,29-20-,32-21-,34-33+/t36-,37-,40-,42+/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide has a molecular weight of 749.08 g/mol, XLogP of 7.85, 15 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-[[(Z,4R)-4-[tert-butyl(diphenyl)silyl]oxyoct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is sourced from PubChem (CID 58139527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).