5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C50H62N2O8S2 — CID 158409013

IUPAC5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1.C[C@@H](CCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/2C25H31NO4S/c2*1-18(9-10-19-6-3-2-4-7-19)22(27)14-11-20-12-16-24(28)26(20)17-5-8-21-13-15-23(31-21)25(29)30/h2*2-4,6-7,11,13-15,18,20,22,27H,5,8-10,12,16-17H2,1H3,(H,29,30)/b2*14-11+/t18-,20-,22+;18-,20-,22-/m00/s1
InChIKeyGZBHJKCDMUFMGB-UDASNGBPSA-N
MW883.19 g/mol
LogP9.11
Rot. Bonds22

About 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 158409013) has the molecular formula C50H62N2O8S2 and a molecular weight of 883.19 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID158409013
Molecular FormulaC50H62N2O8S2
Molecular Weight883.19 g/mol
Exact Mass882.39
IUPAC Name5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1.C[C@@H](CCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/2C25H31NO4S/c2*1-18(9-10-19-6-3-2-4-7-19)22(27)14-11-20-12-16-24(28)26(20)17-5-8-21-13-15-23(31-21)25(29)30/h2*2-4,6-7,11,13-15,18,20,22,27H,5,8-10,12,16-17H2,1H3,(H,29,30)/b2*14-11+/t18-,20-,22+;18-,20-,22-/m00/s1
InChIKeyGZBHJKCDMUFMGB-UDASNGBPSA-N
XLogP9.11
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.19
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 158409013) is 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1.C[C@@H](CCc1ccccc1)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GZBHJKCDMUFMGB-UDASNGBPSA-N. The full InChI is InChI=1S/2C25H31NO4S/c2*1-18(9-10-19-6-3-2-4-7-19)22(27)14-11-20-12-16-24(28)26(20)17-5-8-21-13-15-23(31-21)25(29)30/h2*2-4,6-7,11,13-15,18,20,22,27H,5,8-10,12,16-17H2,1H3,(H,29,30)/b2*14-11+/t18-,20-,22+;18-,20-,22-/m00/s1.
What are the key properties of 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 883.19 g/mol, XLogP of 9.11, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid;5-[3-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methyl-6-phenylhex-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 158409013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).