1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate

C34H52N2O8 — CID 173062453

About 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate

1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate (PubChem CID 173062453) has the molecular formula C34H52N2O8 and a molecular weight of 616.80 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate
• PubChem CID: 173062453
• Molecular Formula: C34H52N2O8
• Molecular Weight: 616.80 g/mol
• Exact Mass: 616.37
• IUPAC Name: 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC[C@H](NC(=O)C=CC(=O)OCC)C(=O)OC(CO)CO
• InChI: InChI=1S/C34H52N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31(39)35-26-21-22-30(34(42)44-29(27-37)28-38)36-32(40)24-25-33(41)43-4-2/h5-6,8-9,11-12,14-15,17-18,24-25,29-30,37-38H,3-4,7,10,13,16,19-23,26-28H2,1-2H3,(H,35,39)(H,36,40)/t30-/m0/s1
• InChIKey: MDVFWXVLLAXIID-PMERELPUSA-N
• XLogP: 4.30
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.80
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate (CID 173062453) is 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate.

What is the SMILES notation for 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate?

The canonical SMILES for 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCC[C@H](NC(=O)C=CC(=O)OCC)C(=O)OC(CO)CO.

What is the InChIKey of 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate?

The InChIKey is MDVFWXVLLAXIID-PMERELPUSA-N. The full InChI is InChI=1S/C34H52N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31(39)35-26-21-22-30(34(42)44-29(27-37)28-38)36-32(40)24-25-33(41)43-4-2/h5-6,8-9,11-12,14-15,17-18,24-25,29-30,37-38H,3-4,7,10,13,16,19-23,26-28H2,1-2H3,(H,35,39)(H,36,40)/t30-/m0/s1.

What are the key properties of 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate?

1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate has a molecular weight of 616.80 g/mol, XLogP of 4.30, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dihydroxypropan-2-yl (2S)-2-[(4-ethoxy-4-oxobut-2-enoyl)amino]-5-(icosa-5,8,11,14,17-pentaenoylamino)pentanoate is sourced from PubChem (CID 173062453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).