N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide

C20H25N3O4 — CID 71465935

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(/C=C/C#C[C@@H]2C[C@@H]2CO)cc1)C(=O)NO
InChIInChI=1S/C20H25N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h3,5,7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/b5-3+/t15-,16-,17-/m1/s1
InChIKeyFBVVASNDQRAZJO-KTGDWTQYSA-N
MW371.44 g/mol
LogP0.67
Rot. Bonds6

About N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide (PubChem CID 71465935) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide
PubChem CID71465935
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(/C=C/C#C[C@@H]2C[C@@H]2CO)cc1)C(=O)NO
InChIInChI=1S/C20H25N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h3,5,7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/b5-3+/t15-,16-,17-/m1/s1
InChIKeyFBVVASNDQRAZJO-KTGDWTQYSA-N
XLogP0.67
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.67
H-Bond Donors ≤ 55
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-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclopropylidenemethyl)benzamide
CID 89047946
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(cyclobutylidenemethyl)benzamide
CID 89047892
methyl (2S)-3-amino-2-[[6-[2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate
CID 118659618
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[(2R)-1-(hydroxyamino)-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]-4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide;4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoic acid;methyl (2R)-2-amino-3-methyl-3-methylsulfanylbutanoate;methyl (2R)-2-[[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-methylsulfanylbutanoate
CID 159103097
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
CID 89047887
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(dimethylamino)methyl]benzamide
CID 89047890
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[(2S)-3-(dimethylamino)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(hydroxymethyl)cyclopropyl]benzamide
CID 89182692
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide (CID 71465935) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(/C=C/C#C[C@@H]2C[C@@H]2CO)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide?
The InChIKey is FBVVASNDQRAZJO-KTGDWTQYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)14-9-7-13(8-10-14)5-3-4-6-15-11-16(15)12-24/h3,5,7-10,15-17,24,27H,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/b5-3+/t15-,16-,17-/m1/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 0.67, 6 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)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide is sourced from PubChem (CID 71465935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).