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

C28H31FN4O4 — CID 18518109

IUPACmethyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C28H31FN4O4/c1-37-28(36)18-24(21-13-11-20(12-14-21)22-7-6-8-23(29)17-22)33-27(35)19-32-26(34)10-3-5-16-31-25-9-2-4-15-30-25/h2,4,6-9,11-15,17,24H,3,5,10,16,18-19H2,1H3,(H,30,31)(H,32,34)(H,33,35)
InChIKeyBCXZBAPVTFOGQJ-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.01
Rot. Bonds13

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

methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (PubChem CID 18518109) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
PubChem CID18518109
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Namemethyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C28H31FN4O4/c1-37-28(36)18-24(21-13-11-20(12-14-21)22-7-6-8-23(29)17-22)33-27(35)19-32-26(34)10-3-5-16-31-25-9-2-4-15-30-25/h2,4,6-9,11-15,17,24H,3,5,10,16,18-19H2,1H3,(H,30,31)(H,32,34)(H,33,35)
InChIKeyBCXZBAPVTFOGQJ-UHFFFAOYSA-N
XLogP4.01
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate (CID 18518109) is methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCCNc1ccccn1)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
The InChIKey is BCXZBAPVTFOGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-37-28(36)18-24(21-13-11-20(12-14-21)22-7-6-8-23(29)17-22)33-27(35)19-32-26(34)10-3-5-16-31-25-9-2-4-15-30-25/h2,4,6-9,11-15,17,24H,3,5,10,16,18-19H2,1H3,(H,30,31)(H,32,34)(H,33,35).
What are the key properties of methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate has a molecular weight of 506.58 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18518109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).