tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)

C84H122F6N12O26S3 — CID 155661854

About tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)

tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate) (PubChem CID 155661854) has the molecular formula C84H122F6N12O26S3 and a molecular weight of 1926.15 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)
• PubChem CID: 155661854
• Molecular Formula: C84H122F6N12O26S3
• Molecular Weight: 1926.15 g/mol
• Exact Mass: 1924.77
• IUPAC Name: tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)
• SMILES: CC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C46H65N7O12S.C36H55N5O8.2CHF3O3S/c1-42(2,3)61-37(56)46(13,65-50-35(36(54)55)32-27-66-38(48-32)49-40(58)63-44(7,8)9)34-18-16-30-21-29(15-17-33(30)60-34)31-25-52(20-14-19-47-39(57)62-43(4,5)6)53(26-31)24-28-22-51(23-28)41(59)64-45(10,11)12;1-33(2,3)46-30(42)36(10,49-37)29-15-13-26-18-25(12-14-28(26)45-29)27-22-40(17-11-16-38-31(43)47-34(4,5)6)41(23-27)21-24-19-39(20-24)32(44)48-35(7,8)9;2*2-1(3,4)8(5,6)7/h15,17,21,25-28,34H,14,16,18-20,22-24H2,1-13H3,(H2-,47,48,49,54,55,57,58);12,14,18,22-24,29H,11,13,15-17,19-21,37H2,1-10H3;2*(H,5,6,7)/b50-35-;;;/t34-,46+;29-,36+;;/m11../s1
• InChIKey: YOGGVTZGKNYKMX-VVTZQVMVSA-N
• XLogP: 12.34
• TPSA: 484.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.15
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)?

The IUPAC name of tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate) (CID 155661854) is tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate).

What is the SMILES notation for tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)?

The canonical SMILES for tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate) is CC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(O/N=C(\C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)C(=O)OC(C)(C)C)O3)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)NCCCn1cc(-c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)c[n+]1CC1CN(C(=O)OC(C)(C)C)C1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)?

The InChIKey is YOGGVTZGKNYKMX-VVTZQVMVSA-N. The full InChI is InChI=1S/C46H65N7O12S.C36H55N5O8.2CHF3O3S/c1-42(2,3)61-37(56)46(13,65-50-35(36(54)55)32-27-66-38(48-32)49-40(58)63-44(7,8)9)34-18-16-30-21-29(15-17-33(30)60-34)31-25-52(20-14-19-47-39(57)62-43(4,5)6)53(26-31)24-28-22-51(23-28)41(59)64-45(10,11)12;1-33(2,3)46-30(42)36(10,49-37)29-15-13-26-18-25(12-14-28(26)45-29)27-22-40(17-11-16-38-31(43)47-34(4,5)6)41(23-27)21-24-19-39(20-24)32(44)48-35(7,8)9;2*2-1(3,4)8(5,6)7/h15,17,21,25-28,34H,14,16,18-20,22-24H2,1-13H3,(H2-,47,48,49,54,55,57,58);12,14,18,22-24,29H,11,13,15-17,19-21,37H2,1-10H3;2*(H,5,6,7)/b50-35-;;;/t34-,46+;29-,36+;;/m11../s1.

What are the key properties of tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate)?

tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate) has a molecular weight of 1926.15 g/mol, XLogP of 12.34, 24 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[(2R)-2-[(2S)-2-aminooxy-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-3,4-dihydro-2H-chromen-6-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-1-yl]methyl]azetidine-1-carboxylate;(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxy]-2-[(2R)-6-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]pyrazol-2-ium-4-yl]-3,4-dihydro-2H-chromen-2-yl]-1-oxopropan-2-yl]oxyiminoacetic acid;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 155661854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).