(2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

C165H205N48O55S12+3 — CID 172958288

About (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 172958288) has the molecular formula C165H205N48O55S12+3 and a molecular weight of 4125.54 g/mol. Its IUPAC name is (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 172958288
• Molecular Formula: C165H205N48O55S12+3
• Molecular Weight: 4125.54 g/mol
• Exact Mass: 4122.14
• IUPAC Name: (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: C=C1N(CCCN)C=C(c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)N1C.CCCC[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)c(N)n1C.CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C3=NCN=N3)cc2)c[n+]1C.CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)C3=NCN=N3)cc2)c[n+]1C.CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)c(N)n1.Cc1nc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCN
• InChI: InChI=1S/C29H35N9O8S2.C28H33N9O7S2.C28H35N7O10S2.C27H34N8O10S2.C27H33N7O10S2.C26H32N8O10S2/c1-5-6-11-37-14-19(13-36(37)4)18-7-9-20(10-8-18)44-15-24(26-31-17-32-34-26)45-35-25(22-16-47-28(30)33-22)23(39)12-21-27(40)38(29(21,2)3)46-48(41,42)43;1-4-5-10-36-13-19(12-35(36)3)18-6-8-20(9-7-18)43-14-24(26-30-16-31-33-26)44-34-25(22-15-45-28(29)32-22)23(38)11-21-17(2)37(27(21)39)46(40,41)42;1-16-33(4)21(13-34(16)11-5-10-29)17-6-8-18(9-7-17)43-14-23(26(38)39)44-32-24(20-15-46-27(30)31-20)22(36)12-19-25(37)35(28(19,2)3)45-47(40,41)42;1-5-6-11-34-12-17(22(28)33(34)4)15-7-9-16(10-8-15)43-13-19(25(38)39)44-32-20(18-14-46-26(29)30-18)23(36)31-21-24(37)35(27(21,2)3)45-47(40,41)42;1-15-30-19(12-33(15)10-4-9-28)16-5-7-17(8-6-16)42-13-22(25(37)38)43-32-23(20-14-45-26(29)31-20)21(35)11-18-24(36)34(27(18,2)3)44-46(39,40)41;1-4-5-10-33-11-16(21(27)31-33)14-6-8-15(9-7-14)42-12-18(24(37)38)43-32-19(17-13-45-25(28)29-17)22(35)30-20-23(36)34(26(20,2)3)44-46(39,40)41/h7-10,13-14,16,21,24H,5-6,11-12,15,17H2,1-4H3,(H2-,30,33,41,42,43);6-9,12-13,15,17,21,24H,4-5,10-11,14,16H2,1-3H3,(H2-,29,32,40,41,42);6-9,13,15,19,23H,1,5,10-12,14,29H2,2-4H3,(H2,30,31)(H,38,39)(H,40,41,42);7-10,12,14,19,21,28H,5-6,11,13H2,1-4H3,(H5,29,30,31,36,38,39,40,41,42);5-8,12,14,18,22H,4,9-11,13,28H2,1-3H3,(H2,29,31)(H,37,38)(H,39,40,41);6-9,11,13,18,20H,4-5,10,12H2,1-3H3,(H2,27,31)(H2,28,29)(H,30,35)(H,37,38)(H,39,40,41)/p+3/b35-25-;34-25-;32-24-;32-20-;32-23-;32-19-/t21-,24+;17-,21-,24-;19-,23+;19-,21+;18-,22+;18-,20+/m101010/s1
• InChIKey: UJMVMXGTSLRBNG-DVAHHINYSA-Q
• XLogP: 9.42
• TPSA: 1435.08 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 88
• Rotatable Bonds: 93
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4125.54
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	88

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 172958288) is (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is C=C1N(CCCN)C=C(c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)N1C.CCCC[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)c(N)n1C.CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C3=NCN=N3)cc2)c[n+]1C.CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(S(=O)(=O)O)[C@H]3C)c3csc(N)n3)C3=NCN=N3)cc2)c[n+]1C.CCCCn1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)c(N)n1.Cc1nc(-c2ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCCN.

What is the InChIKey of (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is UJMVMXGTSLRBNG-DVAHHINYSA-Q. The full InChI is InChI=1S/C29H35N9O8S2.C28H33N9O7S2.C28H35N7O10S2.C27H34N8O10S2.C27H33N7O10S2.C26H32N8O10S2/c1-5-6-11-37-14-19(13-36(37)4)18-7-9-20(10-8-18)44-15-24(26-31-17-32-34-26)45-35-25(22-16-47-28(30)33-22)23(39)12-21-27(40)38(29(21,2)3)46-48(41,42)43;1-4-5-10-36-13-19(12-35(36)3)18-6-8-20(9-7-18)43-14-24(26-30-16-31-33-26)44-34-25(22-15-45-28(29)32-22)23(38)11-21-17(2)37(27(21)39)46(40,41)42;1-16-33(4)21(13-34(16)11-5-10-29)17-6-8-18(9-7-17)43-14-23(26(38)39)44-32-24(20-15-46-27(30)31-20)22(36)12-19-25(37)35(28(19,2)3)45-47(40,41)42;1-5-6-11-34-12-17(22(28)33(34)4)15-7-9-16(10-8-15)43-13-19(25(38)39)44-32-20(18-14-46-26(29)30-18)23(36)31-21-24(37)35(27(21,2)3)45-47(40,41)42;1-15-30-19(12-33(15)10-4-9-28)16-5-7-17(8-6-16)42-13-22(25(37)38)43-32-23(20-14-45-26(29)31-20)21(35)11-18-24(36)34(27(18,2)3)44-46(39,40)41;1-4-5-10-33-11-16(21(27)31-33)14-6-8-15(9-7-14)42-12-18(24(37)38)43-32-19(17-13-45-25(28)29-17)22(35)30-20-23(36)34(26(20,2)3)44-46(39,40)41/h7-10,13-14,16,21,24H,5-6,11-12,15,17H2,1-4H3,(H2-,30,33,41,42,43);6-9,12-13,15,17,21,24H,4-5,10-11,14,16H2,1-3H3,(H2-,29,32,40,41,42);6-9,13,15,19,23H,1,5,10-12,14,29H2,2-4H3,(H2,30,31)(H,38,39)(H,40,41,42);7-10,12,14,19,21,28H,5-6,11,13H2,1-4H3,(H5,29,30,31,36,38,39,40,41,42);5-8,12,14,18,22H,4,9-11,13,28H2,1-3H3,(H2,29,31)(H,37,38)(H,39,40,41);6-9,11,13,18,20H,4-5,10,12H2,1-3H3,(H2,27,31)(H2,28,29)(H,30,35)(H,37,38)(H,39,40,41)/p+3/b35-25-;34-25-;32-24-;32-20-;32-23-;32-19-/t21-,24+;17-,21-,24-;19-,23+;19-,21+;18-,22+;18-,20+/m101010/s1.

What are the key properties of (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 4125.54 g/mol, XLogP of 9.42, 93 rotatable bonds, 22 hydrogen bond donors, and 88 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(5-amino-2-butyl-1-methylpyrazol-2-ium-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-(3-amino-1-butylpyrazol-4-yl)phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-2-methylimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;(2S)-3-[4-[1-(3-aminopropyl)-3-methyl-2-methylideneimidazol-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid;[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;(2S,3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[(1R)-2-[4-(1-butyl-2-methylpyrazol-2-ium-4-yl)phenoxy]-1-(3H-1,2,4-triazol-5-yl)ethoxy]imino-2-oxopropyl]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 172958288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).