(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide

C46H60N2O5Si — CID 58139595

IUPAC(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide
SMILESC/C=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=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/h11-19,21-22,25-28,30,32-33,36-37,40,42H,23-24,31H2,1-10H3,(H,47,50)(H,48,49)/b12-11-,22-19-,32-21-,34-33+/t36-,37-,40-,42+/m0/s1
InChIKeyDHAHIFXGVIJNGI-FAIAHFTNSA-N
MW749.08 g/mol
LogP7.85
Rot. Bonds14

About (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide

(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide (PubChem CID 58139595) has the molecular formula C46H60N2O5Si and a molecular weight of 749.08 g/mol. Its IUPAC name is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide.

Molecular Properties

Compound Name(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide
PubChem CID58139595
Molecular FormulaC46H60N2O5Si
Molecular Weight749.08 g/mol
Exact Mass748.43
IUPAC Name(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide
SMILESC/C=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=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/h11-19,21-22,25-28,30,32-33,36-37,40,42H,23-24,31H2,1-10H3,(H,47,50)(H,48,49)/b12-11-,22-19-,32-21-,34-33+/t36-,37-,40-,42+/m0/s1
InChIKeyDHAHIFXGVIJNGI-FAIAHFTNSA-N
XLogP7.85
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide?
The IUPAC name of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide (CID 58139595) is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide.
What is the SMILES notation for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide?
The canonical SMILES for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide is C/C=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=C(C)C(=O)O1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide?
The InChIKey is DHAHIFXGVIJNGI-FAIAHFTNSA-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/h11-19,21-22,25-28,30,32-33,36-37,40,42H,23-24,31H2,1-10H3,(H,47,50)(H,48,49)/b12-11-,22-19-,32-21-,34-33+/t36-,37-,40-,42+/m0/s1.
What are the key properties of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide?
(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide has a molecular weight of 749.08 g/mol, XLogP of 7.85, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4S,6Z)-4-[tert-butyl(diphenyl)silyl]oxyocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-4,6-dien-2-ynamide is sourced from PubChem (CID 58139595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).