tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate

C28H37N7O7S — CID 169172113

IUPACtert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIInChI=1S/C28H37N7O7S/c1-18(2)14-24(26(37)33-39)25(36)30-20-8-6-19(7-9-20)16-35-17-22(32-34-35)15-29-43(40,41)23-12-10-21(11-13-23)31-27(38)42-28(3,4)5/h6-13,17-18,24,29,39H,14-16H2,1-5H3,(H,30,36)(H,31,38)(H,33,37)
InChIKeyMNKMPRFXPVZHPJ-UHFFFAOYSA-N
MW615.71 g/mol
LogP3.26
Rot. Bonds12

About tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate

tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate (PubChem CID 169172113) has the molecular formula C28H37N7O7S and a molecular weight of 615.71 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate
PubChem CID169172113
Molecular FormulaC28H37N7O7S
Molecular Weight615.71 g/mol
Exact Mass615.25
IUPAC Nametert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate
SMILESCC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIInChI=1S/C28H37N7O7S/c1-18(2)14-24(26(37)33-39)25(36)30-20-8-6-19(7-9-20)16-35-17-22(32-34-35)15-29-43(40,41)23-12-10-21(11-13-23)31-27(38)42-28(3,4)5/h6-13,17-18,24,29,39H,14-16H2,1-5H3,(H,30,36)(H,31,38)(H,33,37)
InChIKeyMNKMPRFXPVZHPJ-UHFFFAOYSA-N
XLogP3.26
TPSA193.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.71
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate with MolForge

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Related Compounds

methyl 4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]benzoate
CID 169172121
N-hydroxy-N'-[4-[[4-[[(4-iodophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]methyl]phenyl]-2-(2-methylpropyl)propanediamide
CID 175935811
ethyl 2-benzyl-3-[4-[[4-[[(4-iodophenyl)sulfonylamino]methyl]triazol-1-yl]methyl]anilino]-3-oxopropanoate
CID 169172065
ethyl 2-[4-[[(4-acetamidophenyl)sulfonylamino]methyl]triazol-1-yl]acetate
CID 102512129
ethyl 2-[[4-[[4-[(4-chlorophenoxy)methyl]triazol-1-yl]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172063
tert-butyl 2-[[4-(2-methylpropanoylamino)phenyl]sulfonylamino]acetate
CID 22456229
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
tert-butyl N-[4-[benzyl-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]sulfamoyl]phenyl]carbamate
CID 101074327
4-amino-N-[[1-[(3-chlorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
CID 46947083
methyl 2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]propanoate
CID 107239586
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 43013706
tert-butyl N-[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]carbamate
CID 142457429

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate (CID 169172113) is tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate is CC(C)CC(C(=O)NO)C(=O)Nc1ccc(Cn2cc(CNS(=O)(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)nn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate?
The InChIKey is MNKMPRFXPVZHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O7S/c1-18(2)14-24(26(37)33-39)25(36)30-20-8-6-19(7-9-20)16-35-17-22(32-34-35)15-29-43(40,41)23-12-10-21(11-13-23)31-27(38)42-28(3,4)5/h6-13,17-18,24,29,39H,14-16H2,1-5H3,(H,30,36)(H,31,38)(H,33,37).
What are the key properties of tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate?
tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate has a molecular weight of 615.71 g/mol, XLogP of 3.26, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-[[4-[[2-(hydroxycarbamoyl)-4-methylpentanoyl]amino]phenyl]methyl]triazol-4-yl]methylsulfamoyl]phenyl]carbamate is sourced from PubChem (CID 169172113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).