(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide

C25H33N3O4 — CID 15380776

IUPAC(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide
SMILESCC(=O)N(NC(=O)[C@H](CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO)c1ccccc1
InChIInChI=1S/C25H33N3O4/c1-18(2)17-23(24(30)26-28(19(3)29)21-14-8-5-9-15-21)22(25(31)27-32)16-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-15,18,22-23,32H,10,13,16-17H2,1-3H3,(H,26,30)(H,27,31)/t22-,23+/m0/s1
InChIKeyDVDGZJYLEOWDNQ-XZOQPEGZSA-N
MW439.56 g/mol
LogP3.88
Rot. Bonds10

About (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide

(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide (PubChem CID 15380776) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide
PubChem CID15380776
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide
SMILESCC(=O)N(NC(=O)[C@H](CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO)c1ccccc1
InChIInChI=1S/C25H33N3O4/c1-18(2)17-23(24(30)26-28(19(3)29)21-14-8-5-9-15-21)22(25(31)27-32)16-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-15,18,22-23,32H,10,13,16-17H2,1-3H3,(H,26,30)(H,27,31)/t22-,23+/m0/s1
InChIKeyDVDGZJYLEOWDNQ-XZOQPEGZSA-N
XLogP3.88
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

(2S)-N-[(2S)-6-(1-aminoethylideneamino)-1-[2-(dimethylamino)ethylamino]-1-oxohexan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(3-phenylpropyl)butanediamide
CID 135550531
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate
CID 57280179
ethyl 3-[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhexanoyl]amino]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 20681576
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
methyl 2-[methyl(phenyl)carbamoyl]-5-phenylpentanoate
CID 122388738
3-[hydroxy(phenyl)methyl]-6-phenylhexan-2-one
CID 139254931
3-methyl-6-phenylhexan-2-one
CID 59396975
N-hydroxy-2-[4-methyl-1-[2-(2-methylpropyl)-2-methylsulfonylhydrazinyl]-1-oxopentan-2-yl]-6-phenylhex-4-enamide
CID 74012259
4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 59064549
4-bromo-N-[1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 20590871
(2R,3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-prop-2-enylbutanediamide
CID 135764051

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide?
The IUPAC name of (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide (CID 15380776) is (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide.
What is the SMILES notation for (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide?
The canonical SMILES for (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide is CC(=O)N(NC(=O)[C@H](CC(C)C)[C@H](CCCc1ccccc1)C(=O)NO)c1ccccc1.
What is the InChIKey of (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide?
The InChIKey is DVDGZJYLEOWDNQ-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-18(2)17-23(24(30)26-28(19(3)29)21-14-8-5-9-15-21)22(25(31)27-32)16-10-13-20-11-6-4-7-12-20/h4-9,11-12,14-15,18,22-23,32H,10,13,16-17H2,1-3H3,(H,26,30)(H,27,31)/t22-,23+/m0/s1.
What are the key properties of (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide?
(2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide has a molecular weight of 439.56 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(N-acetylanilino)carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylpropyl)hexanamide is sourced from PubChem (CID 15380776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).