5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid

C28H28ClN3O7 — CID 90389465

IUPAC5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C28H28ClN3O7/c29-21-4-1-3-20(16-21)19-8-6-18(7-9-19)15-22(17-23(33)28(37)38)30-25(34)27(36)32-12-10-31(11-13-32)26(35)24-5-2-14-39-24/h1-9,14,16,22-23,33H,10-13,15,17H2,(H,30,34)(H,37,38)
InChIKeyNSUNAWGBQYZTMU-UHFFFAOYSA-N
MW554.00 g/mol
LogP2.45
Rot. Bonds8

About 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid

5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid (PubChem CID 90389465) has the molecular formula C28H28ClN3O7 and a molecular weight of 554.00 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
PubChem CID90389465
Molecular FormulaC28H28ClN3O7
Molecular Weight554.00 g/mol
Exact Mass553.16
IUPAC Name5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C28H28ClN3O7/c29-21-4-1-3-20(16-21)19-8-6-18(7-9-19)15-22(17-23(33)28(37)38)30-25(34)27(36)32-12-10-31(11-13-32)26(35)24-5-2-14-39-24/h1-9,14,16,22-23,33H,10-13,15,17H2,(H,30,34)(H,37,38)
InChIKeyNSUNAWGBQYZTMU-UHFFFAOYSA-N
XLogP2.45
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.00
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid with MolForge

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Related Compounds

5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 78320813
(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 90387626
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 90386759
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 90387609
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 78320183
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90387557
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
CID 118311599
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 51305621

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
The IUPAC name of 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid (CID 90389465) is 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid.
What is the SMILES notation for 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
The canonical SMILES for 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid is O=C(NC(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)C(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
The InChIKey is NSUNAWGBQYZTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O7/c29-21-4-1-3-20(16-21)19-8-6-18(7-9-19)15-22(17-23(33)28(37)38)30-25(34)27(36)32-12-10-31(11-13-32)26(35)24-5-2-14-39-24/h1-9,14,16,22-23,33H,10-13,15,17H2,(H,30,34)(H,37,38).
What are the key properties of 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid has a molecular weight of 554.00 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid is sourced from PubChem (CID 90389465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).