[(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

C47H78N2O7S — CID 56849712

About [(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

[(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 (PubChem CID 56849712) has the molecular formula C47H78N2O7S and a molecular weight of 815.21 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,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 56849712
• Molecular Formula: C47H78N2O7S
• Molecular Weight: 815.21 g/mol
• Exact Mass: 814.55
• IUPAC Name: [(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
• SMILES: CC/C=C\C/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\C/C=C\CC
• InChI: InChI=1S/C47H78N2O7S/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/h7-10,13-16,19-22,41-43H,5-6,11-12,17-18,23-40,48H2,1-4H3,(H,49,53)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-/t42-,43+/m1/s1
• InChIKey: PINSGSJATWCAAB-USCBXLHKSA-N
• XLogP: 10.75
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.21
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

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,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(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) is [(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.

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,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(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 is CC/C=C\C/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\C/C=C\CC.

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,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is PINSGSJATWCAAB-USCBXLHKSA-N. The full InChI is InChI=1S/C47H78N2O7S/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/h7-10,13-16,19-22,41-43H,5-6,11-12,17-18,23-40,48H2,1-4H3,(H,49,53)/b9-7-,10-8-,15-13-,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,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(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 has a molecular weight of 815.21 g/mol, XLogP of 10.75, 37 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,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 56849712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).