N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide

C39H51N3O6S — CID 118965736

IUPACN-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN1C(=O)CC(SC[C@H](NC(=O)c2ccccc2O)C(C)=O)C1=O
InChIInChI=1S/C39H51N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-36(45)40-27-28-42-37(46)29-35(39(42)48)49-30-33(31(2)43)41-38(47)32-24-22-23-25-34(32)44/h4-5,7-8,10-11,13-14,16-17,19-20,22-25,33,35,44H,3,6,9,12,15,18,21,26-30H2,1-2H3,(H,40,45)(H,41,47)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t33-,35?/m0/s1
InChIKeyHZHTVPPYCBHKDT-QRXOKLCASA-N
MW689.92 g/mol
LogP6.53
Rot. Bonds23

About N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide

N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide (PubChem CID 118965736) has the molecular formula C39H51N3O6S and a molecular weight of 689.92 g/mol. Its IUPAC name is N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide
PubChem CID118965736
Molecular FormulaC39H51N3O6S
Molecular Weight689.92 g/mol
Exact Mass689.35
IUPAC NameN-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN1C(=O)CC(SC[C@H](NC(=O)c2ccccc2O)C(C)=O)C1=O
InChIInChI=1S/C39H51N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-36(45)40-27-28-42-37(46)29-35(39(42)48)49-30-33(31(2)43)41-38(47)32-24-22-23-25-34(32)44/h4-5,7-8,10-11,13-14,16-17,19-20,22-25,33,35,44H,3,6,9,12,15,18,21,26-30H2,1-2H3,(H,40,45)(H,41,47)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t33-,35?/m0/s1
InChIKeyHZHTVPPYCBHKDT-QRXOKLCASA-N
XLogP6.53
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.92
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide (CID 118965736) is N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCN1C(=O)CC(SC[C@H](NC(=O)c2ccccc2O)C(C)=O)C1=O.
What is the InChIKey of N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide?
The InChIKey is HZHTVPPYCBHKDT-QRXOKLCASA-N. The full InChI is InChI=1S/C39H51N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-36(45)40-27-28-42-37(46)29-35(39(42)48)49-30-33(31(2)43)41-38(47)32-24-22-23-25-34(32)44/h4-5,7-8,10-11,13-14,16-17,19-20,22-25,33,35,44H,3,6,9,12,15,18,21,26-30H2,1-2H3,(H,40,45)(H,41,47)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t33-,35?/m0/s1.
What are the key properties of N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide?
N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide has a molecular weight of 689.92 g/mol, XLogP of 6.53, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-3-oxobutan-2-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118965736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).