3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

C28H37NO4 — CID 86300086

IUPAC3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H37NO4/c1-21(8-5-11-22-9-3-2-4-10-22)26(30)17-15-25-16-18-27(31)29(25)19-7-13-23-12-6-14-24(20-23)28(32)33/h2-4,6,9-10,12,14,20-21,25-26,30H,5,7-8,11,13,15-19H2,1H3,(H,32,33)/t21-,25-,26+/m0/s1
InChIKeyZDNHHLBREPUSAC-OUIFVKKZSA-N
MW451.61 g/mol
LogP5.11
Rot. Bonds13

About 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid

3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (PubChem CID 86300086) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
PubChem CID86300086
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
InChIInChI=1S/C28H37NO4/c1-21(8-5-11-22-9-3-2-4-10-22)26(30)17-15-25-16-18-27(31)29(25)19-7-13-23-12-6-14-24(20-23)28(32)33/h2-4,6,9-10,12,14,20-21,25-26,30H,5,7-8,11,13,15-19H2,1H3,(H,32,33)/t21-,25-,26+/m0/s1
InChIKeyZDNHHLBREPUSAC-OUIFVKKZSA-N
XLogP5.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The IUPAC name of 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid (CID 86300086) is 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The canonical SMILES for 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is C[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
The InChIKey is ZDNHHLBREPUSAC-OUIFVKKZSA-N. The full InChI is InChI=1S/C28H37NO4/c1-21(8-5-11-22-9-3-2-4-10-22)26(30)17-15-25-16-18-27(31)29(25)19-7-13-23-12-6-14-24(20-23)28(32)33/h2-4,6,9-10,12,14,20-21,25-26,30H,5,7-8,11,13,15-19H2,1H3,(H,32,33)/t21-,25-,26+/m0/s1.
What are the key properties of 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid?
3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid has a molecular weight of 451.61 g/mol, XLogP of 5.11, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-2-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-5-oxopyrrolidin-1-yl]propyl]benzoic acid is sourced from PubChem (CID 86300086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).