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

C26H29N3O5 — CID 59416924

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H29N3O5/c1-19(30)24(26(32)28-33)27-25(31)23-12-10-21(11-13-23)5-3-2-4-20-6-8-22(9-7-20)18-29-14-16-34-17-15-29/h3,5-13,19,24,30,33H,14-18H2,1H3,(H,27,31)(H,28,32)/b5-3+/t19-,24+/m1/s1
InChIKeyDPSWEIGACACNGT-XKTARYJHSA-N
MW463.53 g/mol
LogP1.57
Rot. Bonds7

About 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

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 (PubChem CID 59416924) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
PubChem CID59416924
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C26H29N3O5/c1-19(30)24(26(32)28-33)27-25(31)23-12-10-21(11-13-23)5-3-2-4-20-6-8-22(9-7-20)18-29-14-16-34-17-15-29/h3,5-13,19,24,30,33H,14-18H2,1H3,(H,27,31)(H,28,32)/b5-3+/t19-,24+/m1/s1
InChIKeyDPSWEIGACACNGT-XKTARYJHSA-N
XLogP1.57
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 51.57
H-Bond Donors ≤ 54
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-(hydroxyamino)-3-methoxy-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 90957013
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
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-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59417218
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
tert-butyl N-[(2S)-3-(hydroxyamino)-2-[[4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-oxopropyl]carbamate
CID 59417134
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)-1-(hydroxyamino)-3-methyl-1-oxopentan-2-yl]-4-[(E)-5-[4-(morpholin-4-ylmethyl)phenyl]pent-2-en-4-yn-2-yl]benzamide
CID 163588339
4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
4-[(E)-4-[4-(2-cyclopropylethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 159367410
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](O)[C@H](NC(=O)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of 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?
The InChIKey is DPSWEIGACACNGT-XKTARYJHSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-19(30)24(26(32)28-33)27-25(31)23-12-10-21(11-13-23)5-3-2-4-20-6-8-22(9-7-20)18-29-14-16-34-17-15-29/h3,5-13,19,24,30,33H,14-18H2,1H3,(H,27,31)(H,28,32)/b5-3+/t19-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.53 g/mol, XLogP of 1.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59416924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).