N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

C24H27N3O4 — CID 58412906

IUPACN-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESC[C@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)CO
InChIInChI=1S/C24H27N3O4/c1-18(29)23(22(30)17-28)25-24(31)27-15-13-26(14-16-27)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-6,9-12,18,23,28-29H,13-17H2,1H3,(H,25,31)/t18-,23-/m0/s1
InChIKeyICXNNJBNEPZCKN-MBSDFSHPSA-N
MW421.50 g/mol
LogP1.23
Rot. Bonds5

About N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide

N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (PubChem CID 58412906) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
PubChem CID58412906
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
SMILESC[C@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)CO
InChIInChI=1S/C24H27N3O4/c1-18(29)23(22(30)17-28)25-24(31)27-15-13-26(14-16-27)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-6,9-12,18,23,28-29H,13-17H2,1H3,(H,25,31)/t18-,23-/m0/s1
InChIKeyICXNNJBNEPZCKN-MBSDFSHPSA-N
XLogP1.23
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
CID 58412917
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 51003434
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-phenylphenyl)piperidine-1-carboxamide
CID 58412828
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-phenylpiperidine-1-carboxamide;N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-propylphenyl)piperidine-1-carboxamide
CID 123545257
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
1-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-[2-[3-(2-phenylethynyl)phenyl]ethyl]urea
CID 58412822
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829787

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide (CID 58412906) is N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is C[C@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccc3)cc2)CC1)C(=O)CO.
What is the InChIKey of N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ICXNNJBNEPZCKN-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-18(29)23(22(30)17-28)25-24(31)27-15-13-26(14-16-27)21-11-9-20(10-12-21)8-7-19-5-3-2-4-6-19/h2-6,9-12,18,23,28-29H,13-17H2,1H3,(H,25,31)/t18-,23-/m0/s1.
What are the key properties of N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide?
N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58412906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).