dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate

C68H108N2O12Si — CID 159181730

IUPACdimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O)C(=O)OC.COC(=O)C[C@H](NC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C42H63NO6Si.C26H45NO6/c1-35(49-50(42(2,3)4,36-29-23-20-24-30-36)37-31-25-21-26-32-37)28-22-18-16-14-12-10-8-7-9-11-13-15-17-19-27-33-39(44)43-38(41(46)48-6)34-40(45)47-5;1-22(28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-24(29)27-23(26(31)33-3)21-25(30)32-2/h14-17,20-21,23-26,29-32,35,38H,7-13,18-19,22,27-28,33-34H2,1-6H3,(H,43,44);11-14,22-23,28H,4-10,15-21H2,1-3H3,(H,27,29)/b16-14-,17-15-;13-11-,14-12-/t35-,38-;22-,23-/m00/s1
InChIKeyKMZDCDQVCZFLOU-FETHPWPHSA-N
MW1173.70 g/mol
LogP13.13
Rot. Bonds44

About dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate

dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate (PubChem CID 159181730) has the molecular formula C68H108N2O12Si and a molecular weight of 1173.70 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate
PubChem CID159181730
Molecular FormulaC68H108N2O12Si
Molecular Weight1173.70 g/mol
Exact Mass1172.77
IUPAC Namedimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O)C(=O)OC.COC(=O)C[C@H](NC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC
InChIInChI=1S/C42H63NO6Si.C26H45NO6/c1-35(49-50(42(2,3)4,36-29-23-20-24-30-36)37-31-25-21-26-32-37)28-22-18-16-14-12-10-8-7-9-11-13-15-17-19-27-33-39(44)43-38(41(46)48-6)34-40(45)47-5;1-22(28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-24(29)27-23(26(31)33-3)21-25(30)32-2/h14-17,20-21,23-26,29-32,35,38H,7-13,18-19,22,27-28,33-34H2,1-6H3,(H,43,44);11-14,22-23,28H,4-10,15-21H2,1-3H3,(H,27,29)/b16-14-,17-15-;13-11-,14-12-/t35-,38-;22-,23-/m00/s1
InChIKeyKMZDCDQVCZFLOU-FETHPWPHSA-N
XLogP13.13
TPSA192.86 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.70
LogP ≤ 513.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate (CID 159181730) is dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate is COC(=O)C[C@H](NC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O)C(=O)OC.COC(=O)C[C@H](NC(=O)CCC/C=C\CCCCCCC/C=C\CCC[C@H](C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate?
The InChIKey is KMZDCDQVCZFLOU-FETHPWPHSA-N. The full InChI is InChI=1S/C42H63NO6Si.C26H45NO6/c1-35(49-50(42(2,3)4,36-29-23-20-24-30-36)37-31-25-21-26-32-37)28-22-18-16-14-12-10-8-7-9-11-13-15-17-19-27-33-39(44)43-38(41(46)48-6)34-40(45)47-5;1-22(28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-24(29)27-23(26(31)33-3)21-25(30)32-2/h14-17,20-21,23-26,29-32,35,38H,7-13,18-19,22,27-28,33-34H2,1-6H3,(H,43,44);11-14,22-23,28H,4-10,15-21H2,1-3H3,(H,27,29)/b16-14-,17-15-;13-11-,14-12-/t35-,38-;22-,23-/m00/s1.
What are the key properties of dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate?
dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate has a molecular weight of 1173.70 g/mol, XLogP of 13.13, 44 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(5Z,14Z,19S)-19-[tert-butyl(diphenyl)silyl]oxyicosa-5,14-dienoyl]amino]butanedioate;dimethyl (2S)-2-[[(5Z,14Z,19S)-19-hydroxyicosa-5,14-dienoyl]amino]butanedioate is sourced from PubChem (CID 159181730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).