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

C22H33N3O5S — CID 173231639

IUPAC(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)C[C@@H](C(=O)NN(CC1CC1)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C22H33N3O5S/c1-16(2)14-20(21(26)23-25(31(3,29)30)15-18-12-13-18)19(22(27)24-28)11-7-10-17-8-5-4-6-9-17/h4-10,16,18-20,28H,11-15H2,1-3H3,(H,23,26)(H,24,27)/t19-,20+/m0/s1
InChIKeyNPKLHDFJDSXIIO-VQTJNVASSA-N
MW451.59 g/mol
LogP2.58
Rot. Bonds12

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

(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide (PubChem CID 173231639) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide.

Molecular Properties

Compound Name(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
PubChem CID173231639
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
SMILESCC(C)C[C@@H](C(=O)NN(CC1CC1)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NO
InChIInChI=1S/C22H33N3O5S/c1-16(2)14-20(21(26)23-25(31(3,29)30)15-18-12-13-18)19(22(27)24-28)11-7-10-17-8-5-4-6-9-17/h4-10,16,18-20,28H,11-15H2,1-3H3,(H,23,26)(H,24,27)/t19-,20+/m0/s1
InChIKeyNPKLHDFJDSXIIO-VQTJNVASSA-N
XLogP2.58
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The IUPAC name of (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide (CID 173231639) is (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide.
What is the SMILES notation for (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The canonical SMILES for (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide is CC(C)C[C@@H](C(=O)NN(CC1CC1)S(C)(=O)=O)[C@H](CC=Cc1ccccc1)C(=O)NO.
What is the InChIKey of (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
The InChIKey is NPKLHDFJDSXIIO-VQTJNVASSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-16(2)14-20(21(26)23-25(31(3,29)30)15-18-12-13-18)19(22(27)24-28)11-7-10-17-8-5-4-6-9-17/h4-10,16,18-20,28H,11-15H2,1-3H3,(H,23,26)(H,24,27)/t19-,20+/m0/s1.
What are the key properties of (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide?
(2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide has a molecular weight of 451.59 g/mol, XLogP of 2.58, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[cyclopropylmethyl(methylsulfonyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide is sourced from PubChem (CID 173231639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).