3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid

C29H34N4O4 — CID 10164088

IUPAC3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid
SMILESCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H34N4O4/c1-2-24(32-27(34)13-7-9-19-31-26-12-6-8-18-30-26)29(37)33-25(20-28(35)36)23-16-14-22(15-17-23)21-10-4-3-5-11-21/h3-6,8,10-12,14-18,24-25H,2,7,9,13,19-20H2,1H3,(H,30,31)(H,32,34)(H,33,37)(H,35,36)/t24-,25?/m0/s1
InChIKeyJVBHKQMROKXSKI-SKCDSABHSA-N
MW502.62 g/mol
LogP4.56
Rot. Bonds14

About 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid

3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid (PubChem CID 10164088) has the molecular formula C29H34N4O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid
PubChem CID10164088
Molecular FormulaC29H34N4O4
Molecular Weight502.62 g/mol
Exact Mass502.26
IUPAC Name3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid
SMILESCC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H34N4O4/c1-2-24(32-27(34)13-7-9-19-31-26-12-6-8-18-30-26)29(37)33-25(20-28(35)36)23-16-14-22(15-17-23)21-10-4-3-5-11-21/h3-6,8,10-12,14-18,24-25H,2,7,9,13,19-20H2,1H3,(H,30,31)(H,32,34)(H,33,37)(H,35,36)/t24-,25?/m0/s1
InChIKeyJVBHKQMROKXSKI-SKCDSABHSA-N
XLogP4.56
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid (CID 10164088) is 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid is CC[C@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid?
The InChIKey is JVBHKQMROKXSKI-SKCDSABHSA-N. The full InChI is InChI=1S/C29H34N4O4/c1-2-24(32-27(34)13-7-9-19-31-26-12-6-8-18-30-26)29(37)33-25(20-28(35)36)23-16-14-22(15-17-23)21-10-4-3-5-11-21/h3-6,8,10-12,14-18,24-25H,2,7,9,13,19-20H2,1H3,(H,30,31)(H,32,34)(H,33,37)(H,35,36)/t24-,25?/m0/s1.
What are the key properties of 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid has a molecular weight of 502.62 g/mol, XLogP of 4.56, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 10164088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).