1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate

C33H50N2O8 — CID 53340399

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

1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate (PubChem CID 53340399) has the molecular formula C33H50N2O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate.

Molecular Properties

• Compound Name: 1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate
• PubChem CID: 53340399
• Molecular Formula: C33H50N2O8
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.36
• IUPAC Name: 1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC[C@H](NC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO
• InChI: InChI=1S/C33H50N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(38)34-25-20-21-29(33(41)43-28(26-36)27-37)35-31(39)23-24-32(40)42-2/h4-5,7-8,10-11,13-14,16-17,23-24,28-29,36-37H,3,6,9,12,15,18-22,25-27H2,1-2H3,(H,34,38)(H,35,39)/b5-4-,8-7-,11-10-,14-13-,17-16-,24-23+/t29-/m0/s1
• InChIKey: HYUBHCHWQRFGPE-LAANLECKSA-N
• XLogP: 3.91
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.91
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)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate?

The IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate (CID 53340399) is 1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate.

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

The canonical SMILES for 1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC[C@H](NC(=O)/C=C/C(=O)OC)C(=O)OC(CO)CO.

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

The InChIKey is HYUBHCHWQRFGPE-LAANLECKSA-N. The full InChI is InChI=1S/C33H50N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(38)34-25-20-21-29(33(41)43-28(26-36)27-37)35-31(39)23-24-32(40)42-2/h4-5,7-8,10-11,13-14,16-17,23-24,28-29,36-37H,3,6,9,12,15,18-22,25-27H2,1-2H3,(H,34,38)(H,35,39)/b5-4-,8-7-,11-10-,14-13-,17-16-,24-23+/t29-/m0/s1.

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

1,3-dihydroxypropan-2-yl (2S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate has a molecular weight of 602.77 g/mol, XLogP of 3.91, 24 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)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]pentanoate is sourced from PubChem (CID 53340399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).