N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide

C26H28N6O3 — CID 59416889

IUPACN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCc4[nH]ncc4C3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H28N6O3/c1-17(27)24(26(34)31-35)29-25(33)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)15-32-13-12-23-22(16-32)14-28-30-23/h4-11,14,17,24,35H,12-13,15-16,27H2,1H3,(H,28,30)(H,29,33)(H,31,34)/t17-,24+/m1/s1
InChIKeyGJVGBBMIJVEZKT-OSPHWJPCSA-N
MW472.55 g/mol
LogP1.32
Rot. Bonds6

About N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide

N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide (PubChem CID 59416889) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide
PubChem CID59416889
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide
SMILESC[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCc4[nH]ncc4C3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H28N6O3/c1-17(27)24(26(34)31-35)29-25(33)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)15-32-13-12-23-22(16-32)14-28-30-23/h4-11,14,17,24,35H,12-13,15-16,27H2,1H3,(H,28,30)(H,29,33)(H,31,34)/t17-,24+/m1/s1
InChIKeyGJVGBBMIJVEZKT-OSPHWJPCSA-N
XLogP1.32
TPSA136.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-fluoroethylamino)methyl]phenyl]ethynyl]benzamide
CID 59417004
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[hydroxy-[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 89047911
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 89047977
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 25165077
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(2-fluoroethylamino)methyl]phenyl]buta-1,3-diynyl]benzamide
CID 59417405
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(4-phenylpiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
CID 59697625
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(azetidin-3-yl)buta-1,3-diynyl]benzamide
CID 59417208
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-(phenoxymethyl)benzamide
CID 89072103

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide (CID 59416889) is N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide is C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCc4[nH]ncc4C3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide?
The InChIKey is GJVGBBMIJVEZKT-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17(27)24(26(34)31-35)29-25(33)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)15-32-13-12-23-22(16-32)14-28-30-23/h4-11,14,17,24,35H,12-13,15-16,27H2,1H3,(H,28,30)(H,29,33)(H,31,34)/t17-,24+/m1/s1.
What are the key properties of N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide?
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 1.32, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 59416889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).