4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

C28H31F3N4O7 — CID 135581673

IUPAC4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C28H31F3N4O7/c29-28(30,31)21-15-19(4-6-23(21)42-20-9-12-34(13-10-20)16-26(40)41)35(24(37)7-8-25(38)39)11-1-2-17-14-18(27(32)33)3-5-22(17)36/h1-6,14-15,20,36H,7-13,16H2,(H3,32,33)(H,38,39)(H,40,41)/b2-1+
InChIKeyDROPCIKBXHBPQC-OWOJBTEDSA-N
MW592.57 g/mol
LogP3.53
Rot. Bonds12

About 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid

4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (PubChem CID 135581673) has the molecular formula C28H31F3N4O7 and a molecular weight of 592.57 g/mol. Its IUPAC name is 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
PubChem CID135581673
Molecular FormulaC28H31F3N4O7
Molecular Weight592.57 g/mol
Exact Mass592.21
IUPAC Name4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C28H31F3N4O7/c29-28(30,31)21-15-19(4-6-23(21)42-20-9-12-34(13-10-20)16-26(40)41)35(24(37)7-8-25(38)39)11-1-2-17-14-18(27(32)33)3-5-22(17)36/h1-6,14-15,20,36H,7-13,16H2,(H3,32,33)(H,38,39)(H,40,41)/b2-1+
InChIKeyDROPCIKBXHBPQC-OWOJBTEDSA-N
XLogP3.53
TPSA177.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.57
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid (CID 135581673) is 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
The InChIKey is DROPCIKBXHBPQC-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H31F3N4O7/c29-28(30,31)21-15-19(4-6-23(21)42-20-9-12-34(13-10-20)16-26(40)41)35(24(37)7-8-25(38)39)11-1-2-17-14-18(27(32)33)3-5-22(17)36/h1-6,14-15,20,36H,7-13,16H2,(H3,32,33)(H,38,39)(H,40,41)/b2-1+.
What are the key properties of 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid?
4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid has a molecular weight of 592.57 g/mol, XLogP of 3.53, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]-4-[1-(carboxymethyl)piperidin-4-yl]oxy-3-(trifluoromethyl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 135581673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).