(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid

C25H25FN4O4 — CID 70169698

IUPAC(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
SMILESCc1cncn1C/C(=C/c1cccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C25H25FN4O4/c1-16-13-28-15-30(16)14-20(18-5-7-21(26)8-6-18)12-17-3-2-4-19(11-17)24(32)29-22(25(33)34)9-10-23(27)31/h2-8,11-13,15,22H,9-10,14H2,1H3,(H2,27,31)(H,29,32)(H,33,34)/b20-12-/t22-/m0/s1
InChIKeyPCFVTMUZTDVOQO-AFHVAHMMSA-N
MW464.50 g/mol
LogP3.02
Rot. Bonds10

About (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 70169698) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
PubChem CID70169698
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
SMILESCc1cncn1C/C(=C/c1cccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C25H25FN4O4/c1-16-13-28-15-30(16)14-20(18-5-7-21(26)8-6-18)12-17-3-2-4-19(11-17)24(32)29-22(25(33)34)9-10-23(27)31/h2-8,11-13,15,22H,9-10,14H2,1H3,(H2,27,31)(H,29,32)(H,33,34)/b20-12-/t22-/m0/s1
InChIKeyPCFVTMUZTDVOQO-AFHVAHMMSA-N
XLogP3.02
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
CID 70168851
(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride
CID 70169652
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2R)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 107829854
(2S)-5-amino-2-[[3-(methoxymethyl)benzoyl]amino]-5-oxopentanoic acid
CID 61144055
(2S)-5-amino-2-[(3,4-dihydroxybenzoyl)amino]-5-oxopentanoic acid
CID 107728042
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
(2R)-5-amino-2-(1,3-benzothiazole-6-carbonylamino)-5-oxopentanoic acid
CID 107829741
(2S)-5-amino-2-[(3-methylimidazole-4-carbonyl)amino]-5-oxopentanoic acid
CID 103510485

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid (CID 70169698) is (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid is Cc1cncn1C/C(=C/c1cccc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is PCFVTMUZTDVOQO-AFHVAHMMSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-16-13-28-15-30(16)14-20(18-5-7-21(26)8-6-18)12-17-3-2-4-19(11-17)24(32)29-22(25(33)34)9-10-23(27)31/h2-8,11-13,15,22H,9-10,14H2,1H3,(H2,27,31)(H,29,32)(H,33,34)/b20-12-/t22-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 464.50 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70169698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).