5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid

C31H37NO4 — CID 69243494

IUPAC5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESO=C(O)CCCC(NC(=O)CCCCCCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H37NO4/c33-30(18-10-2-1-5-12-25-13-6-3-7-14-25)32-29(17-11-19-31(34)35)27-20-22-28(23-21-27)36-24-26-15-8-4-9-16-26/h3-4,6-9,13-16,20-23,29H,1-2,5,10-12,17-19,24H2,(H,32,33)(H,34,35)
InChIKeyWKEVQCVQCMEYHW-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.87
Rot. Bonds16

About 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid

5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid (PubChem CID 69243494) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
PubChem CID69243494
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid
SMILESO=C(O)CCCC(NC(=O)CCCCCCc1ccccc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H37NO4/c33-30(18-10-2-1-5-12-25-13-6-3-7-14-25)32-29(17-11-19-31(34)35)27-20-22-28(23-21-27)36-24-26-15-8-4-9-16-26/h3-4,6-9,13-16,20-23,29H,1-2,5,10-12,17-19,24H2,(H,32,33)(H,34,35)
InChIKeyWKEVQCVQCMEYHW-UHFFFAOYSA-N
XLogP6.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.87
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 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid (CID 69243494) is 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid is O=C(O)CCCC(NC(=O)CCCCCCc1ccccc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is WKEVQCVQCMEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c33-30(18-10-2-1-5-12-25-13-6-3-7-14-25)32-29(17-11-19-31(34)35)27-20-22-28(23-21-27)36-24-26-15-8-4-9-16-26/h3-4,6-9,13-16,20-23,29H,1-2,5,10-12,17-19,24H2,(H,32,33)(H,34,35).
What are the key properties of 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid?
5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 487.64 g/mol, XLogP of 6.87, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-phenylheptanoylamino)-5-(4-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 69243494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).