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

C28H32N4O4 — CID 10163326

IUPAC3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O4/c1-20(31-26(33)12-6-8-18-30-25-11-5-7-17-29-25)28(36)32-24(19-27(34)35)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-5,7,9-11,13-17,20,24H,6,8,12,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,36)(H,34,35)/t20-,24?/m1/s1
InChIKeyDJBGPUVXNUYDND-CGHJUBPDSA-N
MW488.59 g/mol
LogP4.17
Rot. Bonds13

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

3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid (PubChem CID 10163326) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid
PubChem CID10163326
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32N4O4/c1-20(31-26(33)12-6-8-18-30-25-11-5-7-17-29-25)28(36)32-24(19-27(34)35)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-5,7,9-11,13-17,20,24H,6,8,12,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,36)(H,34,35)/t20-,24?/m1/s1
InChIKeyDJBGPUVXNUYDND-CGHJUBPDSA-N
XLogP4.17
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.17
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-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?
The IUPAC name of 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid (CID 10163326) is 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?
The canonical SMILES for 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid is C[C@@H](NC(=O)CCCCNc1ccccn1)C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?
The InChIKey is DJBGPUVXNUYDND-CGHJUBPDSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-20(31-26(33)12-6-8-18-30-25-11-5-7-17-29-25)28(36)32-24(19-27(34)35)23-15-13-22(14-16-23)21-9-3-2-4-10-21/h2-5,7,9-11,13-17,20,24H,6,8,12,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,36)(H,34,35)/t20-,24?/m1/s1.
What are the key properties of 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid?
3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid has a molecular weight of 488.59 g/mol, XLogP of 4.17, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-3-[[(2R)-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 10163326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).