[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate

C26H34N4O6S — CID 138688825

IUPAC[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@](N)(CCCCNC(=O)OC(C)(C)C)c2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C26H34N4O6S/c1-19-12-14-21(15-13-19)37(32,33)36-26(27,16-8-9-17-28-24(31)34-25(2,3)4)23-29-22(30-35-23)18-20-10-6-5-7-11-20/h5-7,10-15H,8-9,16-18,27H2,1-4H3,(H,28,31)/t26-/m0/s1
InChIKeyRDQMUEWOCFUZRZ-SANMLTNESA-N
MW530.65 g/mol
LogP4.18
Rot. Bonds11

About [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate

[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate (PubChem CID 138688825) has the molecular formula C26H34N4O6S and a molecular weight of 530.65 g/mol. Its IUPAC name is [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate
PubChem CID138688825
Molecular FormulaC26H34N4O6S
Molecular Weight530.65 g/mol
Exact Mass530.22
IUPAC Name[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@](N)(CCCCNC(=O)OC(C)(C)C)c2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C26H34N4O6S/c1-19-12-14-21(15-13-19)37(32,33)36-26(27,16-8-9-17-28-24(31)34-25(2,3)4)23-29-22(30-35-23)18-20-10-6-5-7-11-20/h5-7,10-15H,8-9,16-18,27H2,1-4H3,(H,28,31)/t26-/m0/s1
InChIKeyRDQMUEWOCFUZRZ-SANMLTNESA-N
XLogP4.18
TPSA146.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-amino-5-(3-benzyl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 138688827
tert-butyl N-[2-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfonyl]phenyl]ethyl]carbamate
CID 11166151
(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 3013735
tert-butyl N-[3-(N-(4-methylphenyl)sulfonylanilino)propyl]carbamate
CID 19757882
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[(1S)-1-amino-1-[3-(cyclohexylmethyl)-1,2,4-oxadiazol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] acetate
CID 138689080
[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10621727
tert-butyl N-[[5-[difluoro-(5-methyl-2-pyridinyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]carbamate
CID 167968256
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate (CID 138688825) is [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@](N)(CCCCNC(=O)OC(C)(C)C)c2nc(Cc3ccccc3)no2)cc1.
What is the InChIKey of [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate?
The InChIKey is RDQMUEWOCFUZRZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H34N4O6S/c1-19-12-14-21(15-13-19)37(32,33)36-26(27,16-8-9-17-28-24(31)34-25(2,3)4)23-29-22(30-35-23)18-20-10-6-5-7-11-20/h5-7,10-15H,8-9,16-18,27H2,1-4H3,(H,28,31)/t26-/m0/s1.
What are the key properties of [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate?
[(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate has a molecular weight of 530.65 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-amino-1-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138688825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).