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

C38H49N3O7S — CID 59409979

IUPAC(2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid
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(=O)O)C1=O
InChIInChI=1S/C38H49N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34(43)39-26-27-41-35(44)28-33(37(41)46)49-29-31(38(47)48)40-36(45)30-23-21-22-24-32(30)42/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,31,33,42H,2,5,8,11,14,17,20,25-29H2,1H3,(H,39,43)(H,40,45)(H,47,48)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t31-,33?/m0/s1
InChIKeyKVFPHAKGPZUGFX-RLPHMSGRSA-N
MW691.89 g/mol
LogP6.03
Rot. Bonds23

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

(2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid (PubChem CID 59409979) has the molecular formula C38H49N3O7S and a molecular weight of 691.89 g/mol. Its IUPAC name is (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid
PubChem CID59409979
Molecular FormulaC38H49N3O7S
Molecular Weight691.89 g/mol
Exact Mass691.33
IUPAC Name(2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid
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(=O)O)C1=O
InChIInChI=1S/C38H49N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34(43)39-26-27-41-35(44)28-33(37(41)46)49-29-31(38(47)48)40-36(45)30-23-21-22-24-32(30)42/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,31,33,42H,2,5,8,11,14,17,20,25-29H2,1H3,(H,39,43)(H,40,45)(H,47,48)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t31-,33?/m0/s1
InChIKeyKVFPHAKGPZUGFX-RLPHMSGRSA-N
XLogP6.03
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.89
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid?
The IUPAC name of (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid (CID 59409979) is (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid 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(=O)O)C1=O.
What is the InChIKey of (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid?
The InChIKey is KVFPHAKGPZUGFX-RLPHMSGRSA-N. The full InChI is InChI=1S/C38H49N3O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34(43)39-26-27-41-35(44)28-33(37(41)46)49-29-31(38(47)48)40-36(45)30-23-21-22-24-32(30)42/h3-4,6-7,9-10,12-13,15-16,18-19,21-24,31,33,42H,2,5,8,11,14,17,20,25-29H2,1H3,(H,39,43)(H,40,45)(H,47,48)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t31-,33?/m0/s1.
What are the key properties of (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid?
(2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid has a molecular weight of 691.89 g/mol, XLogP of 6.03, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-[(2-hydroxybenzoyl)amino]propanoic acid is sourced from PubChem (CID 59409979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).