5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid

C26H29NO4S — CID 131745829

IUPAC5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
SMILESCC(CCCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C26H29NO4S/c1-19(7-5-10-20-8-3-2-4-9-20)23(28)15-12-21-13-17-25(29)27(21)18-6-11-22-14-16-24(32-22)26(30)31/h2-4,8-9,12,14-16,19,21,23,28H,5,7,10,13,17-18H2,1H3,(H,30,31)/b15-12+/t19?,21-,23-/m0/s1
InChIKeyZCCXWUVQGLSWPS-UXBVXSMZSA-N
MW451.59 g/mol
LogP4.36
Rot. Bonds9

About 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid

5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid (PubChem CID 131745829) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
PubChem CID131745829
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid
SMILESCC(CCCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)O)s1
InChIInChI=1S/C26H29NO4S/c1-19(7-5-10-20-8-3-2-4-9-20)23(28)15-12-21-13-17-25(29)27(21)18-6-11-22-14-16-24(32-22)26(30)31/h2-4,8-9,12,14-16,19,21,23,28H,5,7,10,13,17-18H2,1H3,(H,30,31)/b15-12+/t19?,21-,23-/m0/s1
InChIKeyZCCXWUVQGLSWPS-UXBVXSMZSA-N
XLogP4.36
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid (CID 131745829) is 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid is CC(CCCc1ccccc1)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CC#Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
The InChIKey is ZCCXWUVQGLSWPS-UXBVXSMZSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-19(7-5-10-20-8-3-2-4-9-20)23(28)15-12-21-13-17-25(29)27(21)18-6-11-22-14-16-24(32-22)26(30)31/h2-4,8-9,12,14-16,19,21,23,28H,5,7,10,13,17-18H2,1H3,(H,30,31)/b15-12+/t19?,21-,23-/m0/s1.
What are the key properties of 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid?
5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid has a molecular weight of 451.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]prop-1-ynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 131745829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).