methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate

C39H59NO4Si — CID 153316534

IUPACmethyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H59NO4Si/c1-34(44-45(39(2,3)4,35-28-22-19-23-29-35)36-30-24-20-25-31-36)27-21-17-15-13-11-9-7-6-8-10-12-14-16-18-26-32-37(41)40-33-38(42)43-5/h13-16,19-20,22-25,28-31,34H,6-12,17-18,21,26-27,32-33H2,1-5H3,(H,40,41)/b15-13-,16-14-/t34-/m0/s1
InChIKeyMZZCAYXLQPCVLY-WACVVIDXSA-N
MW633.99 g/mol
LogP8.42
Rot. Bonds22

About methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate

methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate (PubChem CID 153316534) has the molecular formula C39H59NO4Si and a molecular weight of 633.99 g/mol. Its IUPAC name is methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
PubChem CID153316534
Molecular FormulaC39H59NO4Si
Molecular Weight633.99 g/mol
Exact Mass633.42
IUPAC Namemethyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate
SMILESCOC(=O)CNC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C39H59NO4Si/c1-34(44-45(39(2,3)4,35-28-22-19-23-29-35)36-30-24-20-25-31-36)27-21-17-15-13-11-9-7-6-8-10-12-14-16-18-26-32-37(41)40-33-38(42)43-5/h13-16,19-20,22-25,28-31,34H,6-12,17-18,21,26-27,32-33H2,1-5H3,(H,40,41)/b15-13-,16-14-/t34-/m0/s1
InChIKeyMZZCAYXLQPCVLY-WACVVIDXSA-N
XLogP8.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.99
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
The IUPAC name of methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate (CID 153316534) is methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate is COC(=O)CNC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
The InChIKey is MZZCAYXLQPCVLY-WACVVIDXSA-N. The full InChI is InChI=1S/C39H59NO4Si/c1-34(44-45(39(2,3)4,35-28-22-19-23-29-35)36-30-24-20-25-31-36)27-21-17-15-13-11-9-7-6-8-10-12-14-16-18-26-32-37(41)40-33-38(42)43-5/h13-16,19-20,22-25,28-31,34H,6-12,17-18,21,26-27,32-33H2,1-5H3,(H,40,41)/b15-13-,16-14-/t34-/m0/s1.
What are the key properties of methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate?
methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate has a molecular weight of 633.99 g/mol, XLogP of 8.42, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]acetate is sourced from PubChem (CID 153316534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).