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

C25H37F2NO4 — CID 118160084

IUPAC7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H37F2NO4/c1-19(10-9-13-20-11-5-4-6-12-20)22(29)16-15-21-18-25(26,27)24(32)28(21)17-8-3-2-7-14-23(30)31/h4-6,11-12,19,21-22,29H,2-3,7-10,13-18H2,1H3,(H,30,31)/t19-,21-,22+/m0/s1
InChIKeyXVPQOGVPPKRCMT-ILWGZMRPSA-N
MW453.57 g/mol
LogP5.06
Rot. Bonds15

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

7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 118160084) has the molecular formula C25H37F2NO4 and a molecular weight of 453.57 g/mol. Its IUPAC name is 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID118160084
Molecular FormulaC25H37F2NO4
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid
SMILESC[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O
InChIInChI=1S/C25H37F2NO4/c1-19(10-9-13-20-11-5-4-6-12-20)22(29)16-15-21-18-25(26,27)24(32)28(21)17-8-3-2-7-14-23(30)31/h4-6,11-12,19,21-22,29H,2-3,7-10,13-18H2,1H3,(H,30,31)/t19-,21-,22+/m0/s1
InChIKeyXVPQOGVPPKRCMT-ILWGZMRPSA-N
XLogP5.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid (CID 118160084) is 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid is C[C@@H](CCCc1ccccc1)[C@H](O)CC[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O.
What is the InChIKey of 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is XVPQOGVPPKRCMT-ILWGZMRPSA-N. The full InChI is InChI=1S/C25H37F2NO4/c1-19(10-9-13-20-11-5-4-6-12-20)22(29)16-15-21-18-25(26,27)24(32)28(21)17-8-3-2-7-14-23(30)31/h4-6,11-12,19,21-22,29H,2-3,7-10,13-18H2,1H3,(H,30,31)/t19-,21-,22+/m0/s1.
What are the key properties of 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid?
7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 453.57 g/mol, XLogP of 5.06, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S)-3,3-difluoro-5-[(3R,4S)-3-hydroxy-4-methyl-7-phenylheptyl]-2-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 118160084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).