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

C27H28ClFN4O4 — CID 18518098

IUPAC3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C27H28ClFN4O4/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)
InChIKeyQHDRWXQRFLBLLM-UHFFFAOYSA-N
MW527.00 g/mol
LogP4.57
Rot. Bonds13

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

3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (PubChem CID 18518098) has the molecular formula C27H28ClFN4O4 and a molecular weight of 527.00 g/mol. Its IUPAC name is 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
PubChem CID18518098
Molecular FormulaC27H28ClFN4O4
Molecular Weight527.00 g/mol
Exact Mass526.18
IUPAC Name3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C27H28ClFN4O4/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37)
InChIKeyQHDRWXQRFLBLLM-UHFFFAOYSA-N
XLogP4.57
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.57
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-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid (CID 18518098) is 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
The InChIKey is QHDRWXQRFLBLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O4/c28-21-15-20(11-12-22(21)29)18-7-9-19(10-8-18)23(16-27(36)37)33-26(35)17-32-25(34)6-2-4-14-31-24-5-1-3-13-30-24/h1,3,5,7-13,15,23H,2,4,6,14,16-17H2,(H,30,31)(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid?
3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid has a molecular weight of 527.00 g/mol, XLogP of 4.57, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18518098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).