N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide

C27H36N4O5 — CID 59417117

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1)C(=O)NO
InChIInChI=1S/C27H36N4O5/c1-19(32)25(27(34)29-35)28-26(33)23-6-4-21(5-7-23)22-10-12-31(13-11-22)24-8-2-20(3-9-24)18-30-14-16-36-17-15-30/h2-9,19,22,25,32,35H,10-18H2,1H3,(H,28,33)(H,29,34)/t19-,25+/m1/s1
InChIKeyGXAJOHORXYNRTK-CLOONOSVSA-N
MW496.61 g/mol
LogP1.89
Rot. Bonds8

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide (PubChem CID 59417117) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide
PubChem CID59417117
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1)C(=O)NO
InChIInChI=1S/C27H36N4O5/c1-19(32)25(27(34)29-35)28-26(33)23-6-4-21(5-7-23)22-10-12-31(13-11-22)24-8-2-20(3-9-24)18-30-14-16-36-17-15-30/h2-9,19,22,25,32,35H,10-18H2,1H3,(H,28,33)(H,29,34)/t19-,25+/m1/s1
InChIKeyGXAJOHORXYNRTK-CLOONOSVSA-N
XLogP1.89
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
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-[hydroxy-[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 89047911
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1,3-oxazol-2-yl]benzamide
CID 59417053
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
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,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 89047977
(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid
CID 141486427
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide (CID 59417117) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide?
The InChIKey is GXAJOHORXYNRTK-CLOONOSVSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-19(32)25(27(34)29-35)28-26(33)23-6-4-21(5-7-23)22-10-12-31(13-11-22)24-8-2-20(3-9-24)18-30-14-16-36-17-15-30/h2-9,19,22,25,32,35H,10-18H2,1H3,(H,28,33)(H,29,34)/t19-,25+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 59417117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).