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

C23H26N4O4 — CID 58412918

IUPACN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccn3)cc2)CC1)C(=O)CO
InChIInChI=1S/C23H26N4O4/c1-17(29)22(21(30)16-28)25-23(31)27-14-12-26(13-15-27)20-9-6-18(7-10-20)5-8-19-4-2-3-11-24-19/h2-4,6-7,9-11,17,22,28-29H,12-16H2,1H3,(H,25,31)/t17-,22+/m1/s1
InChIKeyFWVWJCQPWHWSJP-VGSWGCGISA-N
MW422.49 g/mol
LogP0.62
Rot. Bonds5

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

N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide (PubChem CID 58412918) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
PubChem CID58412918
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC NameN-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
SMILESC[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccn3)cc2)CC1)C(=O)CO
InChIInChI=1S/C23H26N4O4/c1-17(29)22(21(30)16-28)25-23(31)27-14-12-26(13-15-27)20-9-6-18(7-10-20)5-8-19-4-2-3-11-24-19/h2-4,6-7,9-11,17,22,28-29H,12-16H2,1H3,(H,25,31)/t17-,22+/m1/s1
InChIKeyFWVWJCQPWHWSJP-VGSWGCGISA-N
XLogP0.62
TPSA106.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
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
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(4-pyrazin-2-ylphenyl)piperazine-1-carboxamide
CID 88903695
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(2-pyridin-3-ylethynyl)benzamide
CID 58343493
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(4-phenylphenyl)piperidine-1-carboxamide
CID 58412828
4-(4-propan-2-ylphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 113108404
N-[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 95395341
N-[(2R)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 51003434
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]piperazine-1-carboxamide
CID 52897953

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide (CID 58412918) is N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide is C[C@@H](O)[C@H](NC(=O)N1CCN(c2ccc(C#Cc3ccccn3)cc2)CC1)C(=O)CO.
What is the InChIKey of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide?
The InChIKey is FWVWJCQPWHWSJP-VGSWGCGISA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17(29)22(21(30)16-28)25-23(31)27-14-12-26(13-15-27)20-9-6-18(7-10-20)5-8-19-4-2-3-11-24-19/h2-4,6-7,9-11,17,22,28-29H,12-16H2,1H3,(H,25,31)/t17-,22+/m1/s1.
What are the key properties of N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide?
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58412918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).