(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid

C24H35NO4 — CID 86300956

IUPAC(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESC[C@@H](CCc1ccccc1)[C@H](O)CC[C@H]1CCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C24H35NO4/c1-19(12-13-20-9-5-4-6-10-20)22(26)16-14-21-15-17-23(27)25(21)18-8-3-2-7-11-24(28)29/h3-6,8-10,19,21-22,26H,2,7,11-18H2,1H3,(H,28,29)/b8-3-/t19-,21-,22+/m0/s1
InChIKeyGFHYPVRSDRKPAB-YNDMMJELSA-N
MW401.55 g/mol
LogP4.20
Rot. Bonds13

About (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid

(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid (PubChem CID 86300956) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
PubChem CID86300956
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid
SMILESC[C@@H](CCc1ccccc1)[C@H](O)CC[C@H]1CCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C24H35NO4/c1-19(12-13-20-9-5-4-6-10-20)22(26)16-14-21-15-17-23(27)25(21)18-8-3-2-7-11-24(28)29/h3-6,8-10,19,21-22,26H,2,7,11-18H2,1H3,(H,28,29)/b8-3-/t19-,21-,22+/m0/s1
InChIKeyGFHYPVRSDRKPAB-YNDMMJELSA-N
XLogP4.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

7-[2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691892
7-[2-(hydroxymethyl)-5-oxopyrrolidin-1-yl]hept-5-enoic acid
CID 71386748
3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
CID 86300086
5-[3-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 118691896
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
methyl (Z)-7-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]hept-5-enoate
CID 86300084
7-[(2R)-2-(1-hydroxy-4-phenylbut-1-enyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 70611188
methyl 4-[2-[2-[(3R,4S)-3-hydroxy-4-methyl-9-phenylnonyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118692114
7-[2-(3-hydroxy-4-methylnon-6-ynyl)-5-oxopyrrolidin-1-yl]heptanoic acid
CID 90425621
7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
CID 118160084
7-[(2S)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 11464268
7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118691782

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid (CID 86300956) is (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid is C[C@@H](CCc1ccccc1)[C@H](O)CC[C@H]1CCC(=O)N1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
The InChIKey is GFHYPVRSDRKPAB-YNDMMJELSA-N. The full InChI is InChI=1S/C24H35NO4/c1-19(12-13-20-9-5-4-6-10-20)22(26)16-14-21-15-17-23(27)25(21)18-8-3-2-7-11-24(28)29/h3-6,8-10,19,21-22,26H,2,7,11-18H2,1H3,(H,28,29)/b8-3-/t19-,21-,22+/m0/s1.
What are the key properties of (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid?
(Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid has a molecular weight of 401.55 g/mol, XLogP of 4.20, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-6-phenylhexyl]-5-oxopyrrolidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 86300956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).