(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide

C46H61ClN2O5Si — CID 58139514

IUPAC(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(\C)C#CCCC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O
InChIInChI=1S/C46H61ClN2O5Si/c1-33(32-35(3)40-30-27-34(2)44(52)53-40)20-17-18-26-41(50)49-42(45(5,6)7)43(51)48-31-19-21-37(29-28-36(4)47)54-55(46(8,9)10,38-22-13-11-14-23-38)39-24-15-12-16-25-39/h11-16,19,22-25,27-28,31-32,35,37,40,42H,18,21,26,29-30H2,1-10H3,(H,48,51)(H,49,50)/b31-19-,33-32+,36-28+/t35-,37+,40-,42+/m0/s1
InChIKeyFSAWBWFNXANALS-FKWVFLNISA-N
MW785.54 g/mol
LogP8.64
Rot. Bonds15

About (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide

(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide (PubChem CID 58139514) has the molecular formula C46H61ClN2O5Si and a molecular weight of 785.54 g/mol. Its IUPAC name is (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide.

Molecular Properties

Compound Name(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide
PubChem CID58139514
Molecular FormulaC46H61ClN2O5Si
Molecular Weight785.54 g/mol
Exact Mass784.40
IUPAC Name(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(\C)C#CCCC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O
InChIInChI=1S/C46H61ClN2O5Si/c1-33(32-35(3)40-30-27-34(2)44(52)53-40)20-17-18-26-41(50)49-42(45(5,6)7)43(51)48-31-19-21-37(29-28-36(4)47)54-55(46(8,9)10,38-22-13-11-14-23-38)39-24-15-12-16-25-39/h11-16,19,22-25,27-28,31-32,35,37,40,42H,18,21,26,29-30H2,1-10H3,(H,48,51)(H,49,50)/b31-19-,33-32+,36-28+/t35-,37+,40-,42+/m0/s1
InChIKeyFSAWBWFNXANALS-FKWVFLNISA-N
XLogP8.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.54
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide?
The IUPAC name of (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide (CID 58139514) is (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide.
What is the SMILES notation for (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide?
The canonical SMILES for (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide is CC1=CC[C@@H]([C@@H](C)/C=C(\C)C#CCCC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C)OC1=O.
What is the InChIKey of (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide?
The InChIKey is FSAWBWFNXANALS-FKWVFLNISA-N. The full InChI is InChI=1S/C46H61ClN2O5Si/c1-33(32-35(3)40-30-27-34(2)44(52)53-40)20-17-18-26-41(50)49-42(45(5,6)7)43(51)48-31-19-21-37(29-28-36(4)47)54-55(46(8,9)10,38-22-13-11-14-23-38)39-24-15-12-16-25-39/h11-16,19,22-25,27-28,31-32,35,37,40,42H,18,21,26,29-30H2,1-10H3,(H,48,51)(H,49,50)/b31-19-,33-32+,36-28+/t35-,37+,40-,42+/m0/s1.
What are the key properties of (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide?
(E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide has a molecular weight of 785.54 g/mol, XLogP of 8.64, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]non-6-en-4-ynamide is sourced from PubChem (CID 58139514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).