7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

C27H35NO5 — CID 10275911

IUPAC7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H35NO5/c29-23(19-21-9-8-12-25(20-21)33-24-10-4-3-5-11-24)16-14-22-15-17-26(30)28(22)18-7-2-1-6-13-27(31)32/h3-5,8-12,20,22-23,29H,1-2,6-7,13-19H2,(H,31,32)/t22-,23?/m0/s1
InChIKeyCRNNORZZZWLJSM-NQCNTLBGSA-N
MW453.58 g/mol
LogP5.19
Rot. Bonds14

About 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid

7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 10275911) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
PubChem CID10275911
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Name7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H35NO5/c29-23(19-21-9-8-12-25(20-21)33-24-10-4-3-5-11-24)16-14-22-15-17-26(30)28(22)18-7-2-1-6-13-27(31)32/h3-5,8-12,20,22-23,29H,1-2,6-7,13-19H2,(H,31,32)/t22-,23?/m0/s1
InChIKeyCRNNORZZZWLJSM-NQCNTLBGSA-N
XLogP5.19
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 10275911) is 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is CRNNORZZZWLJSM-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H35NO5/c29-23(19-21-9-8-12-25(20-21)33-24-10-4-3-5-11-24)16-14-22-15-17-26(30)28(22)18-7-2-1-6-13-27(31)32/h3-5,8-12,20,22-23,29H,1-2,6-7,13-19H2,(H,31,32)/t22-,23?/m0/s1.
What are the key properties of 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 453.58 g/mol, XLogP of 5.19, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-[3-hydroxy-4-(3-phenoxyphenyl)butyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 10275911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).