7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C28H35NO5 — CID 10183380

IUPAC7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H35NO5/c30-25(19-23-11-8-12-26(20-23)34-21-22-9-4-3-5-10-22)16-14-24-15-17-27(31)29(24)18-7-2-1-6-13-28(32)33/h3-5,8-12,14,16,20,24-25,30H,1-2,6-7,13,15,17-19,21H2,(H,32,33)/b16-14+/t24-,25+/m0/s1
InChIKeyMQNLOUUAEGSROM-YKRDXMSESA-N
MW465.59 g/mol
LogP4.75
Rot. Bonds14

About 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10183380) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10183380
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H35NO5/c30-25(19-23-11-8-12-26(20-23)34-21-22-9-4-3-5-10-22)16-14-24-15-17-27(31)29(24)18-7-2-1-6-13-28(32)33/h3-5,8-12,14,16,20,24-25,30H,1-2,6-7,13,15,17-19,21H2,(H,32,33)/b16-14+/t24-,25+/m0/s1
InChIKeyMQNLOUUAEGSROM-YKRDXMSESA-N
XLogP4.75
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10183380) is 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is MQNLOUUAEGSROM-YKRDXMSESA-N. The full InChI is InChI=1S/C28H35NO5/c30-25(19-23-11-8-12-26(20-23)34-21-22-9-4-3-5-10-22)16-14-24-15-17-27(31)29(24)18-7-2-1-6-13-28(32)33/h3-5,8-12,14,16,20,24-25,30H,1-2,6-7,13,15,17-19,21H2,(H,32,33)/b16-14+/t24-,25+/m0/s1.
What are the key properties of 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 465.59 g/mol, XLogP of 4.75, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-phenylmethoxyphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10183380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).