5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate

C85H142F6N20O27S — CID 157171940

IUPAC5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)NCCCCCCN=[N+]=[N-].CC(C)(C)OC(=O)NCCCCCCO.Cc1ccc(S(=O)(=O)OCCCCCCNC(=O)OC(C)(C)C)cc1.O=C([O-])C(F)(F)F.O=C1CCC(=O)N1OC(=O)C(F)(F)F.O=C1CCCC(=O)O1.[N-]=[N+]=NCCCCCCNC(=O)CCCC(=O)O.[N-]=[N+]=NCCCCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O.[N-]=[N+]=NCCCCCC[NH3+]
InChIInChI=1S/C18H29NO5S.C15H23N5O5.C11H20N4O3.C11H22N4O2.C11H23NO3.C6H4F3NO4.C6H14N4.C5H6O3.C2HF3O2/c1-15-9-11-16(12-10-15)25(21,22)23-14-8-6-5-7-13-19-17(20)24-18(2,3)4;16-19-18-11-4-2-1-3-10-17-12(21)6-5-7-15(24)25-20-13(22)8-9-14(20)23;12-15-14-9-4-2-1-3-8-13-10(16)6-5-7-11(17)18;1-11(2,3)17-10(16)13-8-6-4-5-7-9-14-15-12;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;7-5-3-1-2-4-6-9-10-8;6-4-2-1-3-5(7)8-4;3-2(4,5)1(6)7/h9-12H,5-8,13-14H2,1-4H3,(H,19,20);1-11H2,(H,17,21);1-9H2,(H,13,16)(H,17,18);4-9H2,1-3H3,(H,13,16);13H,4-9H2,1-3H3,(H,12,14);1-2H2;1-7H2;1-3H2;(H,6,7)
InChIKeyFLHNHMKXQHBEFF-UHFFFAOYSA-N
MW2022.24 g/mol
LogP14.00
Rot. Bonds52

About 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate

5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate (PubChem CID 157171940) has the molecular formula C85H142F6N20O27S and a molecular weight of 2022.24 g/mol. Its IUPAC name is 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate
PubChem CID157171940
Molecular FormulaC85H142F6N20O27S
Molecular Weight2022.24 g/mol
Exact Mass2021.00
IUPAC Name5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)NCCCCCCN=[N+]=[N-].CC(C)(C)OC(=O)NCCCCCCO.Cc1ccc(S(=O)(=O)OCCCCCCNC(=O)OC(C)(C)C)cc1.O=C([O-])C(F)(F)F.O=C1CCC(=O)N1OC(=O)C(F)(F)F.O=C1CCCC(=O)O1.[N-]=[N+]=NCCCCCCNC(=O)CCCC(=O)O.[N-]=[N+]=NCCCCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O.[N-]=[N+]=NCCCCCC[NH3+]
InChIInChI=1S/C18H29NO5S.C15H23N5O5.C11H20N4O3.C11H22N4O2.C11H23NO3.C6H4F3NO4.C6H14N4.C5H6O3.C2HF3O2/c1-15-9-11-16(12-10-15)25(21,22)23-14-8-6-5-7-13-19-17(20)24-18(2,3)4;16-19-18-11-4-2-1-3-10-17-12(21)6-5-7-15(24)25-20-13(22)8-9-14(20)23;12-15-14-9-4-2-1-3-8-13-10(16)6-5-7-11(17)18;1-11(2,3)17-10(16)13-8-6-4-5-7-9-14-15-12;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;7-5-3-1-2-4-6-9-10-8;6-4-2-1-3-5(7)8-4;3-2(4,5)1(6)7/h9-12H,5-8,13-14H2,1-4H3,(H,19,20);1-11H2,(H,17,21);1-9H2,(H,13,16)(H,17,18);4-9H2,1-3H3,(H,13,16);13H,4-9H2,1-3H3,(H,12,14);1-2H2;1-7H2;1-3H2;(H,6,7)
InChIKeyFLHNHMKXQHBEFF-UHFFFAOYSA-N
XLogP14.00
TPSA707.63 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002022.24
LogP ≤ 514.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate?
The IUPAC name of 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate (CID 157171940) is 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate?
The canonical SMILES for 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)NCCCCCCN=[N+]=[N-].CC(C)(C)OC(=O)NCCCCCCO.Cc1ccc(S(=O)(=O)OCCCCCCNC(=O)OC(C)(C)C)cc1.O=C([O-])C(F)(F)F.O=C1CCC(=O)N1OC(=O)C(F)(F)F.O=C1CCCC(=O)O1.[N-]=[N+]=NCCCCCCNC(=O)CCCC(=O)O.[N-]=[N+]=NCCCCCCNC(=O)CCCC(=O)ON1C(=O)CCC1=O.[N-]=[N+]=NCCCCCC[NH3+].
What is the InChIKey of 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate?
The InChIKey is FLHNHMKXQHBEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S.C15H23N5O5.C11H20N4O3.C11H22N4O2.C11H23NO3.C6H4F3NO4.C6H14N4.C5H6O3.C2HF3O2/c1-15-9-11-16(12-10-15)25(21,22)23-14-8-6-5-7-13-19-17(20)24-18(2,3)4;16-19-18-11-4-2-1-3-10-17-12(21)6-5-7-15(24)25-20-13(22)8-9-14(20)23;12-15-14-9-4-2-1-3-8-13-10(16)6-5-7-11(17)18;1-11(2,3)17-10(16)13-8-6-4-5-7-9-14-15-12;1-11(2,3)15-10(14)12-8-6-4-5-7-9-13;7-6(8,9)5(13)14-10-3(11)1-2-4(10)12;7-5-3-1-2-4-6-9-10-8;6-4-2-1-3-5(7)8-4;3-2(4,5)1(6)7/h9-12H,5-8,13-14H2,1-4H3,(H,19,20);1-11H2,(H,17,21);1-9H2,(H,13,16)(H,17,18);4-9H2,1-3H3,(H,13,16);13H,4-9H2,1-3H3,(H,12,14);1-2H2;1-7H2;1-3H2;(H,6,7).
What are the key properties of 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate?
5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate has a molecular weight of 2022.24 g/mol, XLogP of 14.00, 52 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azidohexylamino)-5-oxopentanoic acid;6-azidohexylazanium;tert-butyl N-(6-azidohexyl)carbamate;tert-butyl N-(6-hydroxyhexyl)carbamate;(2,5-dioxopyrrolidin-1-yl) 5-(6-azidohexylamino)-5-oxopentanoate;(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate;6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl 4-methylbenzenesulfonate;oxane-2,6-dione;2,2,2-trifluoroacetate is sourced from PubChem (CID 157171940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).