N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide

C21H23N3O5 — CID 86297527

IUPACN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
SMILESCN1CC(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc2)CC1=O
InChIInChI=1S/C21H23N3O5/c1-21(2,28)18(20(27)23-29)22-19(26)16-10-8-14(9-11-16)6-4-5-7-15-12-17(25)24(3)13-15/h8-11,15,18,28-29H,12-13H2,1-3H3,(H,22,26)(H,23,27)/t15?,18-/m1/s1
InChIKeyDHQOYRKTMWZRMY-KPMSDPLLSA-N
MW397.43 g/mol
LogP-0.11
Rot. Bonds4

About N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide

N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide (PubChem CID 86297527) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
PubChem CID86297527
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide
SMILESCN1CC(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc2)CC1=O
InChIInChI=1S/C21H23N3O5/c1-21(2,28)18(20(27)23-29)22-19(26)16-10-8-14(9-11-16)6-4-5-7-15-12-17(25)24(3)13-15/h8-11,15,18,28-29H,12-13H2,1-3H3,(H,22,26)(H,23,27)/t15?,18-/m1/s1
InChIKeyDHQOYRKTMWZRMY-KPMSDPLLSA-N
XLogP-0.11
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide (CID 86297527) is N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide is CN1CC(C#CC#Cc2ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)O)cc2)CC1=O.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide?
The InChIKey is DHQOYRKTMWZRMY-KPMSDPLLSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-21(2,28)18(20(27)23-29)22-19(26)16-10-8-14(9-11-16)6-4-5-7-15-12-17(25)24(3)13-15/h8-11,15,18,28-29H,12-13H2,1-3H3,(H,22,26)(H,23,27)/t15?,18-/m1/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide?
N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide has a molecular weight of 397.43 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-methyl-5-oxopyrrolidin-3-yl)buta-1,3-diynyl]benzamide is sourced from PubChem (CID 86297527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).