(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide

C25H40N4O4 — CID 173232867

IUPAC(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC[C@H](C)CN(NC(=O)[C@H](CC(C)C)[C@H](CC=Cc1ccccc1)C(=O)NO)C(=O)[C@@H](C)N
InChIInChI=1S/C25H40N4O4/c1-6-18(4)16-29(25(32)19(5)26)27-23(30)22(15-17(2)3)21(24(31)28-33)14-10-13-20-11-8-7-9-12-20/h7-13,17-19,21-22,33H,6,14-16,26H2,1-5H3,(H,27,30)(H,28,31)/t18-,19+,21-,22+/m0/s1
InChIKeyYIZGYUPJPWIGMX-YUVXSKOASA-N
MW460.62 g/mol
LogP3.13
Rot. Bonds12

About (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173232867) has the molecular formula C25H40N4O4 and a molecular weight of 460.62 g/mol. Its IUPAC name is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID173232867
Molecular FormulaC25H40N4O4
Molecular Weight460.62 g/mol
Exact Mass460.30
IUPAC Name(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC[C@H](C)CN(NC(=O)[C@H](CC(C)C)[C@H](CC=Cc1ccccc1)C(=O)NO)C(=O)[C@@H](C)N
InChIInChI=1S/C25H40N4O4/c1-6-18(4)16-29(25(32)19(5)26)27-23(30)22(15-17(2)3)21(24(31)28-33)14-10-13-20-11-8-7-9-12-20/h7-13,17-19,21-22,33H,6,14-16,26H2,1-5H3,(H,27,30)(H,28,31)/t18-,19+,21-,22+/m0/s1
InChIKeyYIZGYUPJPWIGMX-YUVXSKOASA-N
XLogP3.13
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.13
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'}

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Related Compounds

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-N-hydroxy-5-phenylpent-4-enamide
CID 173233043
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2S,3R)-3-[[(1-aminocyclopentanecarbonyl)-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173233112
(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173232992
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(3-hydroxy-2,2-dimethylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide;4-methylbenzenesulfonic acid
CID 173233290
benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate
CID 86756932
(2S,3R)-3-[[3-(diethylamino)propylsulfonyl-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 86757190
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231639
(2S,3R)-3-[[(2,6-dichlorophenyl)methyl-methylsulfonylamino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173231807
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173233176

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide (CID 173232867) is (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide is CC[C@H](C)CN(NC(=O)[C@H](CC(C)C)[C@H](CC=Cc1ccccc1)C(=O)NO)C(=O)[C@@H](C)N.
What is the InChIKey of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is YIZGYUPJPWIGMX-YUVXSKOASA-N. The full InChI is InChI=1S/C25H40N4O4/c1-6-18(4)16-29(25(32)19(5)26)27-23(30)22(15-17(2)3)21(24(31)28-33)14-10-13-20-11-8-7-9-12-20/h7-13,17-19,21-22,33H,6,14-16,26H2,1-5H3,(H,27,30)(H,28,31)/t18-,19+,21-,22+/m0/s1.
What are the key properties of (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 460.62 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173232867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).