N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide

C20H18N4O3 — CID 59698091

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIInChI=1S/C20H18N4O3/c21-13-18(20(26)24-27)23-19(25)16-9-5-14(6-10-16)3-1-2-4-15-7-11-17(22)12-8-15/h5-12,18,27H,13,21-22H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyPQVKHBRYBXCVEP-SFHVURJKSA-N
MW362.39 g/mol
LogP0.23
Rot. Bonds4

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide (PubChem CID 59698091) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
PubChem CID59698091
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO
InChIInChI=1S/C20H18N4O3/c21-13-18(20(26)24-27)23-19(25)16-9-5-14(6-10-16)3-1-2-4-15-7-11-17(22)12-8-15/h5-12,18,27H,13,21-22H2,(H,23,25)(H,24,26)/t18-/m0/s1
InChIKeyPQVKHBRYBXCVEP-SFHVURJKSA-N
XLogP0.23
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-(4-methylphenyl)ethynyl]benzamide;methane
CID 159738618
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-pyrazin-2-ylbuta-1,3-diynyl)benzamide
CID 59697777
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-[4-[4-[(2-anilinoacetyl)amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697250
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 157354583
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]ethynyl]benzamide
CID 59697340
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-methylpropylamino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697824
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
CID 59626777
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[(2-methylpropylamino)methyl]phenyl]ethynyl]benzamide
CID 59697703
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-(2-fluoroanilino)acetyl]amino]phenyl]buta-1,3-diynyl]benzamide
CID 59697217
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[(4-methylphenyl)methylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 162207015
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[4-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]phenyl]buta-1,3-diynyl]benzamide;methane
CID 157170354

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide (CID 59698091) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide is NC[C@H](NC(=O)c1ccc(C#CC#Cc2ccc(N)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
The InChIKey is PQVKHBRYBXCVEP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O3/c21-13-18(20(26)24-27)23-19(25)16-9-5-14(6-10-16)3-1-2-4-15-7-11-17(22)12-8-15/h5-12,18,27H,13,21-22H2,(H,23,25)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide has a molecular weight of 362.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 59698091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).