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

C31H43N3O5 — CID 173233385

IUPAC(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)C[C@@H](C(=O)NN(CC(C)C)C(=O)[C@@H](C)OCc1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C31H43N3O5/c1-22(2)19-28(27(30(36)33-38)18-12-17-25-13-8-6-9-14-25)29(35)32-34(20-23(3)4)31(37)24(5)39-21-26-15-10-7-11-16-26/h6-17,22-24,27-28,38H,18-21H2,1-5H3,(H,32,35)(H,33,36)/t24-,27+,28-/m1/s1
InChIKeyDOHVPABCZVNLTE-FQLPYIGMSA-N
MW537.70 g/mol
LogP4.99
Rot. Bonds14

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

(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173233385) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID173233385
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)C[C@@H](C(=O)NN(CC(C)C)C(=O)[C@@H](C)OCc1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C31H43N3O5/c1-22(2)19-28(27(30(36)33-38)18-12-17-25-13-8-6-9-14-25)29(35)32-34(20-23(3)4)31(37)24(5)39-21-26-15-10-7-11-16-26/h6-17,22-24,27-28,38H,18-21H2,1-5H3,(H,32,35)(H,33,36)/t24-,27+,28-/m1/s1
InChIKeyDOHVPABCZVNLTE-FQLPYIGMSA-N
XLogP4.99
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.99
H-Bond Donors ≤ 53
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,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867
(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)-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
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,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
N-hydroxy-2-[4-methyl-1-[2-(2-methylpropyl)-2-methylsulfonylhydrazinyl]-1-oxopentan-2-yl]-6-phenylhex-4-enamide
CID 74012259
(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,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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide (CID 173233385) is (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide is CC(C)C[C@@H](C(=O)NN(CC(C)C)C(=O)[C@@H](C)OCc1ccccc1)[C@H](CC=Cc1ccccc1)C(=O)NO.
What is the InChIKey of (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is DOHVPABCZVNLTE-FQLPYIGMSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-22(2)19-28(27(30(36)33-38)18-12-17-25-13-8-6-9-14-25)29(35)32-34(20-23(3)4)31(37)24(5)39-21-26-15-10-7-11-16-26/h6-17,22-24,27-28,38H,18-21H2,1-5H3,(H,32,35)(H,33,36)/t24-,27+,28-/m1/s1.
What are the key properties of (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide?
(2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 537.70 g/mol, XLogP of 4.99, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173233385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).