tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate

C94H109N9O25S7 — CID 159221853

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.CC(C)(C)OC(=O)NC(=Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CO4)cc3)cc2)no1.CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CS4)cc3)cc2)no1
InChIInChI=1S/C26H33N3O7S2.C23H25N3O7S.C23H25N3O6S2.C22H26O5S2/c1-25(2,3)35-23(30)28-22(29-24(31)36-26(4,5)6)27-17-7-9-18(10-8-17)34-19-11-13-21(14-12-19)38(32,33)16-20-15-37-20;1-23(2,3)32-22(27)24-12-20-25-21(26-33-20)15-4-6-16(7-5-15)31-17-8-10-19(11-9-17)34(28,29)14-18-13-30-18;1-23(2,3)31-22(27)24-12-20-25-21(26-32-20)15-4-6-16(7-5-15)30-17-8-10-19(11-9-17)34(28,29)14-18-13-33-18;1-22(2,3)27-21(23)13-6-16-4-7-17(8-5-16)26-18-9-11-20(12-10-18)29(24,25)15-19-14-28-19/h7-14,20H,15-16H2,1-6H3,(H2,27,28,29,30,31);2*4-11,18H,12-14H2,1-3H3,(H,24,27);4-5,7-12,19H,6,13-15H2,1-3H3
InChIKeyKRUGTQDDGZBFRT-UHFFFAOYSA-N
MW1989.41 g/mol
LogP18.22
Rot. Bonds30

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate (PubChem CID 159221853) has the molecular formula C94H109N9O25S7 and a molecular weight of 1989.41 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate
PubChem CID159221853
Molecular FormulaC94H109N9O25S7
Molecular Weight1989.41 g/mol
Exact Mass1987.56
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.CC(C)(C)OC(=O)NC(=Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CO4)cc3)cc2)no1.CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CS4)cc3)cc2)no1
InChIInChI=1S/C26H33N3O7S2.C23H25N3O7S.C23H25N3O6S2.C22H26O5S2/c1-25(2,3)35-23(30)28-22(29-24(31)36-26(4,5)6)27-17-7-9-18(10-8-17)34-19-11-13-21(14-12-19)38(32,33)16-20-15-37-20;1-23(2,3)32-22(27)24-12-20-25-21(26-33-20)15-4-6-16(7-5-15)31-17-8-10-19(11-9-17)34(28,29)14-18-13-30-18;1-23(2,3)31-22(27)24-12-20-25-21(26-32-20)15-4-6-16(7-5-15)30-17-8-10-19(11-9-17)34(28,29)14-18-13-33-18;1-22(2,3)27-21(23)13-6-16-4-7-17(8-5-16)26-18-9-11-20(12-10-18)29(24,25)15-19-14-28-19/h7-14,20H,15-16H2,1-6H3,(H2,27,28,29,30,31);2*4-11,18H,12-14H2,1-3H3,(H,24,27);4-5,7-12,19H,6,13-15H2,1-3H3
InChIKeyKRUGTQDDGZBFRT-UHFFFAOYSA-N
XLogP18.22
TPSA455.83 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001989.41
LogP ≤ 518.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfanyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 134443425
tert-butyl N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]carbamate
CID 56770463
tert-butyl N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 171336753
tert-butyl N-[4-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutyl]carbamate
CID 170422176
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
[3-[4-methyl-3-[[6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]methylcarbamic acid
CID 71291749
tert-butyl N-[2-[2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]-2-oxoethyl]carbamate
CID 170522309
N-[[3-(4-phenoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103239
N-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 29152262
[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]imidazo[1,2-a]pyridin-8-yl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 155587056
N-[[3-[4-(4-methylphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenylacetamide
CID 53103259
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate (CID 159221853) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate is CC(C)(C)OC(=O)CCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.CC(C)(C)OC(=O)NC(=Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CO4)cc3)cc2)no1.CC(C)(C)OC(=O)NCc1nc(-c2ccc(Oc3ccc(S(=O)(=O)CC4CS4)cc3)cc2)no1.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate?
The InChIKey is KRUGTQDDGZBFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7S2.C23H25N3O7S.C23H25N3O6S2.C22H26O5S2/c1-25(2,3)35-23(30)28-22(29-24(31)36-26(4,5)6)27-17-7-9-18(10-8-17)34-19-11-13-21(14-12-19)38(32,33)16-20-15-37-20;1-23(2,3)32-22(27)24-12-20-25-21(26-33-20)15-4-6-16(7-5-15)31-17-8-10-19(11-9-17)34(28,29)14-18-13-30-18;1-23(2,3)31-22(27)24-12-20-25-21(26-32-20)15-4-6-16(7-5-15)30-17-8-10-19(11-9-17)34(28,29)14-18-13-33-18;1-22(2,3)27-21(23)13-6-16-4-7-17(8-5-16)26-18-9-11-20(12-10-18)29(24,25)15-19-14-28-19/h7-14,20H,15-16H2,1-6H3,(H2,27,28,29,30,31);2*4-11,18H,12-14H2,1-3H3,(H,24,27);4-5,7-12,19H,6,13-15H2,1-3H3.
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate has a molecular weight of 1989.41 g/mol, XLogP of 18.22, 30 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamimidoyl]carbamate;tert-butyl N-[[3-[4-[4-(oxiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl N-[[3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamate;tert-butyl 3-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]propanoate is sourced from PubChem (CID 159221853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).