[(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide

C83H73N27O23 — CID 160902251

About [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide

[(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide (PubChem CID 160902251) has the molecular formula C83H73N27O23 and a molecular weight of 1816.66 g/mol. Its IUPAC name is [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide.

Molecular Properties

• Compound Name: [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide
• PubChem CID: 160902251
• Molecular Formula: C83H73N27O23
• Molecular Weight: 1816.66 g/mol
• Exact Mass: 1815.54
• IUPAC Name: [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide
• SMILES: Cn1ccnc1NC(=O)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C(Nc1ccccc1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=COC[C@@H](C=O)NC(=O)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C[C@H](CC(=O)O)NC(=O)CCCCCCc1cccc(NC(=O)c2ccccc2-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])c1
• InChI: InChI=1S/C30H31N7O8.C19H14N6O4.C17H14N8O4.C17H14N6O7/c38-18-21(17-27(40)41)31-26(39)13-4-2-1-3-8-19-9-7-10-20(16-19)32-30(42)22-11-5-6-12-23(22)35-33-28-24(36(35)43)14-15-25-29(28)34-45-37(25)44;26-19(20-12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-21-17-15(24(23)27)10-11-16-18(17)22-29-25(16)28;1-22-9-8-18-17(22)19-16(26)10-4-2-3-5-11(10)23-20-14-12(24(23)27)6-7-13-15(14)21-29-25(13)28;24-7-10(8-29-9-25)18-17(26)11-3-1-2-4-12(11)21-19-15-13(22(21)27)5-6-14-16(15)20-30-23(14)28/h5-7,9-12,16,18,21H,1-4,8,13-15,17H2,(H,31,39)(H,32,42)(H,40,41);1-9H,10-11H2,(H,20,26);2-5,8-9H,6-7H2,1H3,(H,18,19,26);1-4,7,9-10H,5-6,8H2,(H,18,26)/t21-;;;10-/m0..1/s1
• InChIKey: SPQVYUPSYOKHDJ-MUPFQBLOSA-N
• XLogP: 1.18
• TPSA: 651.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1816.66
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide?

The IUPAC name of [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide (CID 160902251) is [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide.

What is the SMILES notation for [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide?

The canonical SMILES for [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide is Cn1ccnc1NC(=O)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C(Nc1ccccc1)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=COC[C@@H](C=O)NC(=O)c1ccccc1-n1nc2c([n+]1[O-])CCc1c-2no[n+]1[O-].O=C[C@H](CC(=O)O)NC(=O)CCCCCCc1cccc(NC(=O)c2ccccc2-n2nc3c([n+]2[O-])CCc2c-3no[n+]2[O-])c1.

What is the InChIKey of [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide?

The InChIKey is SPQVYUPSYOKHDJ-MUPFQBLOSA-N. The full InChI is InChI=1S/C30H31N7O8.C19H14N6O4.C17H14N8O4.C17H14N6O7/c38-18-21(17-27(40)41)31-26(39)13-4-2-1-3-8-19-9-7-10-20(16-19)32-30(42)22-11-5-6-12-23(22)35-33-28-24(36(35)43)14-15-25-29(28)34-45-37(25)44;26-19(20-12-6-2-1-3-7-12)13-8-4-5-9-14(13)23-21-17-15(24(23)27)10-11-16-18(17)22-29-25(16)28;1-22-9-8-18-17(22)19-16(26)10-4-2-3-5-11(10)23-20-14-12(24(23)27)6-7-13-15(14)21-29-25(13)28;24-7-10(8-29-9-25)18-17(26)11-3-1-2-4-12(11)21-19-15-13(22(21)27)5-6-14-16(15)20-30-23(14)28/h5-7,9-12,16,18,21H,1-4,8,13-15,17H2,(H,31,39)(H,32,42)(H,40,41);1-9H,10-11H2,(H,20,26);2-5,8-9H,6-7H2,1H3,(H,18,19,26);1-4,7,9-10H,5-6,8H2,(H,18,26)/t21-;;;10-/m0..1/s1.

What are the key properties of [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide?

[(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide has a molecular weight of 1816.66 g/mol, XLogP of 1.18, 27 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]-3-oxopropyl] formate;(3S)-3-[7-[3-[[2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)benzoyl]amino]phenyl]heptanoylamino]-4-oxobutanoic acid;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-(1-methylimidazol-2-yl)benzamide;2-(3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium-7-yl)-N-phenylbenzamide is sourced from PubChem (CID 160902251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).