[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate

C33H53NO6 — CID 123168390

About [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate

[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 123168390) has the molecular formula C33H53NO6 and a molecular weight of 559.79 g/mol. Its IUPAC name is [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 123168390
• Molecular Formula: C33H53NO6
• Molecular Weight: 559.79 g/mol
• Exact Mass: 559.39
• IUPAC Name: [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H53NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(35)39-27-33(5,6)30(37)31(38)34-26-25-29(36)40-32(2,3)4/h8-9,11-12,14-15,17-18,20-21,30,37H,7,10,13,16,19,22-27H2,1-6H3,(H,34,38)/t30-/m0/s1
• InChIKey: AGTCODMYDRGMSE-PMERELPUSA-N
• XLogP: 6.69
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.79
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate (CID 123168390) is [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)OC(C)(C)C.

What is the InChIKey of [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

The InChIKey is AGTCODMYDRGMSE-PMERELPUSA-N. The full InChI is InChI=1S/C33H53NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(35)39-27-33(5,6)30(37)31(38)34-26-25-29(36)40-32(2,3)4/h8-9,11-12,14-15,17-18,20-21,30,37H,7,10,13,16,19,22-27H2,1-6H3,(H,34,38)/t30-/m0/s1.

What are the key properties of [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate?

[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 559.79 g/mol, XLogP of 6.69, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-4-oxobutyl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 123168390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).