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

C27H29FN4O4 — CID 18518035

IUPACmethyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN4O4/c1-36-27(35)17-23(21-9-7-19(8-10-21)20-11-13-22(28)14-12-20)32-26(34)18-31-25(33)6-4-16-30-24-5-2-3-15-29-24/h2-3,5,7-15,23H,4,6,16-18H2,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyAXTMYNFOOZXXTH-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.62
Rot. Bonds12

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

methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (PubChem CID 18518035) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
PubChem CID18518035
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Namemethyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29FN4O4/c1-36-27(35)17-23(21-9-7-19(8-10-21)20-11-13-22(28)14-12-20)32-26(34)18-31-25(33)6-4-16-30-24-5-2-3-15-29-24/h2-3,5,7-15,23H,4,6,16-18H2,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyAXTMYNFOOZXXTH-UHFFFAOYSA-N
XLogP3.62
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.62
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-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate (CID 18518035) is methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is COC(=O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
The InChIKey is AXTMYNFOOZXXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-36-27(35)17-23(21-9-7-19(8-10-21)20-11-13-22(28)14-12-20)32-26(34)18-31-25(33)6-4-16-30-24-5-2-3-15-29-24/h2-3,5,7-15,23H,4,6,16-18H2,1H3,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate?
methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate has a molecular weight of 492.55 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-fluorophenyl)phenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoate is sourced from PubChem (CID 18518035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).