5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid

C27H33ClN4O4 — CID 90388337

IUPAC5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid
SMILESO=C(O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(O)CCCCNNc1ccncc1
InChIInChI=1S/C27H33ClN4O4/c28-22-5-3-4-21(17-22)20-9-7-19(8-10-20)16-24(18-25(33)27(35)36)31-26(34)6-1-2-13-30-32-23-11-14-29-15-12-23/h3-5,7-12,14-15,17,24-26,30-31,33-34H,1-2,6,13,16,18H2,(H,29,32)(H,35,36)
InChIKeyHLVOOBRHEAXDGV-UHFFFAOYSA-N
MW513.04 g/mol
LogP3.84
Rot. Bonds15

About 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid

5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid (PubChem CID 90388337) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid
PubChem CID90388337
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Name5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid
SMILESO=C(O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(O)CCCCNNc1ccncc1
InChIInChI=1S/C27H33ClN4O4/c28-22-5-3-4-21(17-22)20-9-7-19(8-10-20)16-24(18-25(33)27(35)36)31-26(34)6-1-2-13-30-32-23-11-14-29-15-12-23/h3-5,7-12,14-15,17,24-26,30-31,33-34H,1-2,6,13,16,18H2,(H,29,32)(H,35,36)
InChIKeyHLVOOBRHEAXDGV-UHFFFAOYSA-N
XLogP3.84
TPSA126.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyrazin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67974562
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67973809
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
(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-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 67969790
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
(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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid?
The IUPAC name of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid (CID 90388337) is 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid.
What is the SMILES notation for 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid?
The canonical SMILES for 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid is O=C(O)C(O)CC(Cc1ccc(-c2cccc(Cl)c2)cc1)NC(O)CCCCNNc1ccncc1.
What is the InChIKey of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid?
The InChIKey is HLVOOBRHEAXDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c28-22-5-3-4-21(17-22)20-9-7-19(8-10-20)16-24(18-25(33)27(35)36)31-26(34)6-1-2-13-30-32-23-11-14-29-15-12-23/h3-5,7-12,14-15,17,24-26,30-31,33-34H,1-2,6,13,16,18H2,(H,29,32)(H,35,36).
What are the key properties of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid?
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid has a molecular weight of 513.04 g/mol, XLogP of 3.84, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid is sourced from PubChem (CID 90388337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).