N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide

C27H29N3O4 — CID 59417218

IUPACN-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
SMILESO=C(N[C@H](C(=O)NO)C1CC1)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c31-26(28-25(23-13-14-23)27(32)29-33)24-11-9-21(10-12-24)4-2-1-3-20-5-7-22(8-6-20)19-30-15-17-34-18-16-30/h2,4-12,23,25,33H,13-19H2,(H,28,31)(H,29,32)/b4-2+/t25-/m0/s1
InChIKeyZBPGLHVJBBVFII-JMRJMOQGSA-N
MW459.55 g/mol
LogP2.60
Rot. Bonds7

About N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide

N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide (PubChem CID 59417218) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
PubChem CID59417218
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
SMILESO=C(N[C@H](C(=O)NO)C1CC1)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C27H29N3O4/c31-26(28-25(23-13-14-23)27(32)29-33)24-11-9-21(10-12-24)4-2-1-3-20-5-7-22(8-6-20)19-30-15-17-34-18-16-30/h2,4-12,23,25,33H,13-19H2,(H,28,31)(H,29,32)/b4-2+/t25-/m0/s1
InChIKeyZBPGLHVJBBVFII-JMRJMOQGSA-N
XLogP2.60
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.60
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,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)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoic acid
CID 59417436
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
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999
methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
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-[2-(hydroxyamino)-1-(1-hydroxycyclopropyl)-2-oxoethyl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417338
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)-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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide?
The IUPAC name of N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide (CID 59417218) is N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide.
What is the SMILES notation for N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide?
The canonical SMILES for N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide is O=C(N[C@H](C(=O)NO)C1CC1)c1ccc(/C=C/C#Cc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide?
The InChIKey is ZBPGLHVJBBVFII-JMRJMOQGSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-26(28-25(23-13-14-23)27(32)29-33)24-11-9-21(10-12-24)4-2-1-3-20-5-7-22(8-6-20)19-30-15-17-34-18-16-30/h2,4-12,23,25,33H,13-19H2,(H,28,31)(H,29,32)/b4-2+/t25-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide?
N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide has a molecular weight of 459.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropyl-2-(hydroxyamino)-2-oxoethyl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide is sourced from PubChem (CID 59417218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).