[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C47H82N2O7S — CID 56849711

IUPAC[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H82N2O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(50)54-38-42(39-57-40-43(48)47(53)49-37-46(52)55-41(3)4)56-45(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40,48H2,1-4H3,(H,49,53)/b15-13-,16-14-,21-19-,22-20-/t42-,43+/m1/s1
InChIKeyZIJJQGPQSLTPOR-JXCIPMFESA-N
MW819.25 g/mol
LogP11.20
Rot. Bonds39

About [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 56849711) has the molecular formula C47H82N2O7S and a molecular weight of 819.25 g/mol. Its IUPAC name is [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID56849711
Molecular FormulaC47H82N2O7S
Molecular Weight819.25 g/mol
Exact Mass818.58
IUPAC Name[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H82N2O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(50)54-38-42(39-57-40-43(48)47(53)49-37-46(52)55-41(3)4)56-45(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40,48H2,1-4H3,(H,49,53)/b15-13-,16-14-,21-19-,22-20-/t42-,43+/m1/s1
InChIKeyZIJJQGPQSLTPOR-JXCIPMFESA-N
XLogP11.20
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.25
LogP ≤ 511.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 56849712
[3-decanoyloxy-2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxypropyl] (Z)-tetratriacont-23-enoate
CID 164505066
[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
CID 165202318
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-heptadecanoyloxypropyl] tricosanoate
CID 165225566
[2-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoyl]oxy-3-nonadecanoyloxypropyl] heptacosanoate
CID 165267366
[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
CID 165293604
[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
CID 165243495
[(2R)-2-heptadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 56939202
[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropyl] (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 165242968
[3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-triacont-19-enoate
CID 165288284
2,3-bis[[(Z)-henicos-11-enoyl]oxy]propyl (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 165203015
[3-pentadecanoyloxy-2-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropyl] (16Z,19Z,22Z)-triaconta-16,19,22-trienoate
CID 165237327

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 56849711) is [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCC(=O)OC(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZIJJQGPQSLTPOR-JXCIPMFESA-N. The full InChI is InChI=1S/C47H82N2O7S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(50)54-38-42(39-57-40-43(48)47(53)49-37-46(52)55-41(3)4)56-45(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41-43H,5-12,17-18,23-40,48H2,1-4H3,(H,49,53)/b15-13-,16-14-,21-19-,22-20-/t42-,43+/m1/s1.
What are the key properties of [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 819.25 g/mol, XLogP of 11.20, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2R)-2-amino-3-oxo-3-[(2-oxo-2-propan-2-yloxyethyl)amino]propyl]sulfanyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 56849711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).