tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate

C34H42N2O5S — CID 86756728

IUPACtert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
SMILESCC(C)CC(C(=O)NN(c1ccccc1)S(=O)(=O)Cc1ccccc1)[C@H](C/C=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H42N2O5S/c1-26(2)24-31(30(33(38)41-34(3,4)5)23-15-20-27-16-9-6-10-17-27)32(37)35-36(29-21-13-8-14-22-29)42(39,40)25-28-18-11-7-12-19-28/h6-22,26,30-31H,23-25H2,1-5H3,(H,35,37)/b20-15+/t30-,31?/m0/s1
InChIKeyZYIIHNIQNXHRCV-OYXDBKOBSA-N
MW590.79 g/mol
LogP6.78
Rot. Bonds13

About tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate

tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate (PubChem CID 86756728) has the molecular formula C34H42N2O5S and a molecular weight of 590.79 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
PubChem CID86756728
Molecular FormulaC34H42N2O5S
Molecular Weight590.79 g/mol
Exact Mass590.28
IUPAC Nametert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
SMILESCC(C)CC(C(=O)NN(c1ccccc1)S(=O)(=O)Cc1ccccc1)[C@H](C/C=C/c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C34H42N2O5S/c1-26(2)24-31(30(33(38)41-34(3,4)5)23-15-20-27-16-9-6-10-17-27)32(37)35-36(29-21-13-8-14-22-29)42(39,40)25-28-18-11-7-12-19-28/h6-22,26,30-31H,23-25H2,1-5H3,(H,35,37)/b20-15+/t30-,31?/m0/s1
InChIKeyZYIIHNIQNXHRCV-OYXDBKOBSA-N
XLogP6.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.79
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (2S,3R)-3-[[[amino(methyl)amino]carbamoylamino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoate
CID 70238670
tert-butyl (2S,3R)-3-[(3-chloropropylsulfonylamino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756751
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2R)-3-[[benzyl(methylsulfonyl)amino]carbamoyl]-5-methyl-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54489304
(2R)-5-methyl-3-[(N-methylsulfonyl-4-nitroanilino)carbamoyl]-N-[(2S)-oxan-2-yl]oxy-2-(3-phenylprop-2-enyl)hexanamide
CID 54344201
(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
(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)-N-hydroxy-5-methyl-3-[[2-methylpropyl-[(2R)-2-phenylmethoxypropanoyl]amino]carbamoyl]-2-(3-phenylprop-2-enyl)hexanamide
CID 173233385
(2S,3R)-5-methyl-3-[(2-methylpropylamino)carbamoyl]-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 134882450
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate (CID 86756728) is tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate is CC(C)CC(C(=O)NN(c1ccccc1)S(=O)(=O)Cc1ccccc1)[C@H](C/C=C/c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
The InChIKey is ZYIIHNIQNXHRCV-OYXDBKOBSA-N. The full InChI is InChI=1S/C34H42N2O5S/c1-26(2)24-31(30(33(38)41-34(3,4)5)23-15-20-27-16-9-6-10-17-27)32(37)35-36(29-21-13-8-14-22-29)42(39,40)25-28-18-11-7-12-19-28/h6-22,26,30-31H,23-25H2,1-5H3,(H,35,37)/b20-15+/t30-,31?/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate?
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate has a molecular weight of 590.79 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate is sourced from PubChem (CID 86756728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).