3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid

C27H29FN4O4 — CID 18518084

IUPAC3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C27H29FN4O4/c28-22-8-2-1-7-21(22)19-11-13-20(14-12-19)23(17-27(35)36)32-26(34)18-31-25(33)10-4-6-16-30-24-9-3-5-15-29-24/h1-3,5,7-9,11-15,23H,4,6,10,16-18H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
InChIKeyIAEJXDDAIBKPFN-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.92
Rot. Bonds13

About 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid

3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 18518084) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
PubChem CID18518084
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C27H29FN4O4/c28-22-8-2-1-7-21(22)19-11-13-20(14-12-19)23(17-27(35)36)32-26(34)18-31-25(33)10-4-6-16-30-24-9-3-5-15-29-24/h1-3,5,7-9,11-15,23H,4,6,10,16-18H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36)
InChIKeyIAEJXDDAIBKPFN-UHFFFAOYSA-N
XLogP3.92
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.92
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-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (CID 18518084) is 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The InChIKey is IAEJXDDAIBKPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-22-8-2-1-7-21(22)19-11-13-20(14-12-19)23(17-27(35)36)32-26(34)18-31-25(33)10-4-6-16-30-24-9-3-5-15-29-24/h1-3,5,7-9,11-15,23H,4,6,10,16-18H2,(H,29,30)(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 492.55 g/mol, XLogP of 3.92, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).