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

C29H35N3O4 — CID 163588339

IUPACN-[(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
SMILESCCC(C)[C@H](NC(=O)c1ccc(/C(C)=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C29H35N3O4/c1-4-21(2)27(29(34)31-35)30-28(33)26-14-12-25(13-15-26)22(3)6-5-7-23-8-10-24(11-9-23)20-32-16-18-36-19-17-32/h6,8-15,21,27,35H,4,16-20H2,1-3H3,(H,30,33)(H,31,34)/b22-6+/t21?,27-/m0/s1
InChIKeyGNJVHVZVZJTDRZ-ZVUVQKLESA-N
MW489.62 g/mol
LogP3.62
Rot. Bonds8

About 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

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 (PubChem CID 163588339) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163588339
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC NameN-[(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
SMILESCCC(C)[C@H](NC(=O)c1ccc(/C(C)=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C29H35N3O4/c1-4-21(2)27(29(34)31-35)30-28(33)26-14-12-25(13-15-26)22(3)6-5-7-23-8-10-24(11-9-23)20-32-16-18-36-19-17-32/h6,8-15,21,27,35H,4,16-20H2,1-3H3,(H,30,33)(H,31,34)/b22-6+/t21?,27-/m0/s1
InChIKeyGNJVHVZVZJTDRZ-ZVUVQKLESA-N
XLogP3.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
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-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
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
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-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
N-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417338
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[hydroxy-[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 89047911
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-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)[C@H](NC(=O)c1ccc(/C(C)=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of 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?
The InChIKey is GNJVHVZVZJTDRZ-ZVUVQKLESA-N. The full InChI is InChI=1S/C29H35N3O4/c1-4-21(2)27(29(34)31-35)30-28(33)26-14-12-25(13-15-26)22(3)6-5-7-23-8-10-24(11-9-23)20-32-16-18-36-19-17-32/h6,8-15,21,27,35H,4,16-20H2,1-3H3,(H,30,33)(H,31,34)/b22-6+/t21?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.62 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163588339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).