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

C35H53ClN2O6Si — CID 58139566

IUPAC(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)C)OC1=O
InChIInChI=1S/C35H53ClN2O6Si/c1-24(2)32(33(40)37-22-14-16-28(19-18-27(5)36)44-45(10,11)35(6,7)8)38-31(39)17-13-12-15-25(3)23-26(4)29-20-21-30(42-9)34(41)43-29/h12,14-15,18,21-24,26,28-29,32H,16,19-20H2,1-11H3,(H,37,40)(H,38,39)/b15-12-,22-14-,25-23+,27-18+/t26-,28+,29-,32-/m0/s1
InChIKeyOBLIVSHTIIBSGF-LIMMYDOLSA-N
MW661.36 g/mol
LogP7.06
Rot. Bonds14

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

(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide (PubChem CID 58139566) has the molecular formula C35H53ClN2O6Si and a molecular weight of 661.36 g/mol. Its IUPAC name is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide.

Molecular Properties

Compound Name(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide
PubChem CID58139566
Molecular FormulaC35H53ClN2O6Si
Molecular Weight661.36 g/mol
Exact Mass660.34
IUPAC Name(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)C)OC1=O
InChIInChI=1S/C35H53ClN2O6Si/c1-24(2)32(33(40)37-22-14-16-28(19-18-27(5)36)44-45(10,11)35(6,7)8)38-31(39)17-13-12-15-25(3)23-26(4)29-20-21-30(42-9)34(41)43-29/h12,14-15,18,21-24,26,28-29,32H,16,19-20H2,1-11H3,(H,37,40)(H,38,39)/b15-12-,22-14-,25-23+,27-18+/t26-,28+,29-,32-/m0/s1
InChIKeyOBLIVSHTIIBSGF-LIMMYDOLSA-N
XLogP7.06
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.36
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?
The IUPAC name of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide (CID 58139566) is (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide.
What is the SMILES notation for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?
The canonical SMILES for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C#CC(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)O[Si](C)(C)C(C)(C)C)C(C)C)OC1=O.
What is the InChIKey of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?
The InChIKey is OBLIVSHTIIBSGF-LIMMYDOLSA-N. The full InChI is InChI=1S/C35H53ClN2O6Si/c1-24(2)32(33(40)37-22-14-16-28(19-18-27(5)36)44-45(10,11)35(6,7)8)38-31(39)17-13-12-15-25(3)23-26(4)29-20-21-30(42-9)34(41)43-29/h12,14-15,18,21-24,26,28-29,32H,16,19-20H2,1-11H3,(H,37,40)(H,38,39)/b15-12-,22-14-,25-23+,27-18+/t26-,28+,29-,32-/m0/s1.
What are the key properties of (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide?
(4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide has a molecular weight of 661.36 g/mol, XLogP of 7.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(dimethyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3-methyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-4,6-dien-2-ynamide is sourced from PubChem (CID 58139566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).