[(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C44H70N2O5SSi — CID 90184176

About [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 90184176) has the molecular formula C44H70N2O5SSi and a molecular weight of 767.21 g/mol. Its IUPAC name is [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 90184176
• Molecular Formula: C44H70N2O5SSi
• Molecular Weight: 767.21 g/mol
• Exact Mass: 766.48
• IUPAC Name: [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C44H70N2O5SSi/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-40(48)50-37-44(5,6)41(51-53(7,8)43(2,3)4)42(49)46-33-32-39(47)45-34-35-52-36-38-29-26-25-27-30-38/h10-11,13-14,16-17,19-20,22-23,25-27,29-30,41H,9,12,15,18,21,24,28,31-37H2,1-8H3,(H,45,47)(H,46,49)/b11-10-,14-13-,17-16-,20-19-,23-22-/t41-/m0/s1
• InChIKey: ZSIDUMKCNWERMH-FNMXIDIBSA-N
• XLogP: 10.42
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.21
LogP ≤ 5	10.42
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 90184176) is [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NCCC(=O)NCCSCc1ccccc1.

What is the InChIKey of [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is ZSIDUMKCNWERMH-FNMXIDIBSA-N. The full InChI is InChI=1S/C44H70N2O5SSi/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-31-40(48)50-37-44(5,6)41(51-53(7,8)43(2,3)4)42(49)46-33-32-39(47)45-34-35-52-36-38-29-26-25-27-30-38/h10-11,13-14,16-17,19-20,22-23,25-27,29-30,41H,9,12,15,18,21,24,28,31-37H2,1-8H3,(H,45,47)(H,46,49)/b11-10-,14-13-,17-16-,20-19-,23-22-/t41-/m0/s1.

What are the key properties of [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 767.21 g/mol, XLogP of 10.42, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 90184176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).