(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide

C25H28N2O4 — CID 155545190

IUPAC(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C25H28N2O4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)25(30)27-17-22(28)16-23(27)24(29)26-31/h6-9,12-15,22-23,28,31H,2-5,16-17H2,1H3,(H,26,29)/t22-,23-/m0/s1
InChIKeyHMXFQXRHTFBPFX-GOTSBHOMSA-N
MW420.51 g/mol
LogP2.90
Rot. Bonds6

About (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide

(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide (PubChem CID 155545190) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide
PubChem CID155545190
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide
SMILESCCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIInChI=1S/C25H28N2O4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)25(30)27-17-22(28)16-23(27)24(29)26-31/h6-9,12-15,22-23,28,31H,2-5,16-17H2,1H3,(H,26,29)/t22-,23-/m0/s1
InChIKeyHMXFQXRHTFBPFX-GOTSBHOMSA-N
XLogP2.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Chir-090
CID 11546620
N-((1S,2R)-2-Hydroxy-1-((hydroxyamino)carbonyl)propyl)-4-(4-phenyl-1,3-butadiyn-1-yl)benzamide
CID 11164341
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59697940
N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]-4-(Phenylethynyl)benzamide
CID 59697614
N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
CID 73356459
N-[(2R,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(2-phenylethynyl)benzamide
CID 51003420
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697043
N~1~-Hydroxy-N~5~-(3-Hydroxypropyl)-N~2~-[4-(Phenylethynyl)benzoyl]-L-Glutamamide
CID 71297191
N-[(2s,3r)-3-Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]biphenyl-4-Carboxamide
CID 59697533
3-(4-Acetyl-phenyl)-1-[2-(3-hydroxy-pyrrolidin-1-yl)-1-phenyl-ethyl]-1H-pyridin-2-one
CID 44269901
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 44306341
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 44306354

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide (CID 155545190) is (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide is CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1.
What is the InChIKey of (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide?
The InChIKey is HMXFQXRHTFBPFX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-12-14-21(15-13-20)25(30)27-17-22(28)16-23(27)24(29)26-31/h6-9,12-15,22-23,28,31H,2-5,16-17H2,1H3,(H,26,29)/t22-,23-/m0/s1.
What are the key properties of (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide?
(2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N,4-dihydroxy-1-[4-[2-(4-pentylphenyl)ethynyl]benzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155545190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).