(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide

C23H28N4O6 — CID 59697968

IUPAC(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C23H28N4O6/c1-14(28)21(23(32)27-33)26-22(31)18(11-12-19(24)29)25-20(30)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18,21,28,33H,11-13H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)/t14-,18+,21+/m1/s1
InChIKeyJYBIFJNKFSKCEU-IBZMOEQTSA-N
MW456.50 g/mol
LogP0.02
Rot. Bonds11

About (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide

(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide (PubChem CID 59697968) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide
PubChem CID59697968
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide
SMILESC[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C23H28N4O6/c1-14(28)21(23(32)27-33)26-22(31)18(11-12-19(24)29)25-20(30)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18,21,28,33H,11-13H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)/t14-,18+,21+/m1/s1
InChIKeyJYBIFJNKFSKCEU-IBZMOEQTSA-N
XLogP0.02
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide (CID 59697968) is (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide is C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NO.
What is the InChIKey of (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide?
The InChIKey is JYBIFJNKFSKCEU-IBZMOEQTSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-14(28)21(23(32)27-33)26-22(31)18(11-12-19(24)29)25-20(30)13-15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-10,14,18,21,28,33H,11-13H2,1H3,(H2,24,29)(H,25,30)(H,26,31)(H,27,32)/t14-,18+,21+/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide?
(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide has a molecular weight of 456.50 g/mol, XLogP of 0.02, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide is sourced from PubChem (CID 59697968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).