tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid

C117H170Cl5N27O37S5 — CID 172962893

IUPACtert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CN)c(Cl)s1.CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)c(Cl)s1.CC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1nc(NC(=O)OC(C)(C)C)sc1Cl.CC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1nc(NC(=O)OC(C)(C)C)sc1Cl.Cc1cn(C)c(CNC(=O)NC[C@H]2NC(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c2nc(NC(=O)OC(C)(C)C)sc2Cl)cc1=O
InChIInChI=1S/C31H43ClN8O9S.2C23H34ClN5O7S.C22H33ClN6O7S.C18H26ClN3O7S/c1-15-14-40(10)16(11-18(15)41)12-33-26(45)34-13-17-19(23(42)35-17)36-24(43)21(39-49-31(8,9)25(44)47-29(2,3)4)20-22(32)50-27(37-20)38-28(46)48-30(5,6)7;2*1-10-11-12(16(30)25-11)26-17(31)14(29-36-23(8,9)18(32)34-21(2,3)4)13-15(24)37-19(27-13)28-20(33)35-22(5,6)7;1-20(2,3)34-17(32)22(7,8)36-29-13(16(31)26-11-10(9-24)25-15(11)30)12-14(23)37-18(27-12)28-19(33)35-21(4,5)6;1-16(2,3)27-13(25)18(7,8)29-22-10(12(23)24)9-11(19)30-14(20-9)21-15(26)28-17(4,5)6/h11,14,17,19H,12-13H2,1-10H3,(H,35,42)(H,36,43)(H2,33,34,45)(H,37,38,46);2*11-12H,10H2,1-9H3,(H,25,30)(H,26,31)(H,27,28,33);10-11H,9,24H2,1-8H3,(H,25,30)(H,26,31)(H,27,28,33);1-8H3,(H,23,24)(H,20,21,26)/b39-21-;2*29-14-;29-13-;22-10-/t17-,19+;2*11-,12+;10-,11+;/m1111./s1
InChIKeyARBHUPFLJCICBO-PYTLPRITSA-N
MW2884.40 g/mol
LogP15.23
Rot. Bonds41

About tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid

tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid (PubChem CID 172962893) has the molecular formula C117H170Cl5N27O37S5 and a molecular weight of 2884.40 g/mol. Its IUPAC name is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
PubChem CID172962893
Molecular FormulaC117H170Cl5N27O37S5
Molecular Weight2884.40 g/mol
Exact Mass2879.93
IUPAC Nametert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CN)c(Cl)s1.CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)c(Cl)s1.CC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1nc(NC(=O)OC(C)(C)C)sc1Cl.CC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1nc(NC(=O)OC(C)(C)C)sc1Cl.Cc1cn(C)c(CNC(=O)NC[C@H]2NC(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c2nc(NC(=O)OC(C)(C)C)sc2Cl)cc1=O
InChIInChI=1S/C31H43ClN8O9S.2C23H34ClN5O7S.C22H33ClN6O7S.C18H26ClN3O7S/c1-15-14-40(10)16(11-18(15)41)12-33-26(45)34-13-17-19(23(42)35-17)36-24(43)21(39-49-31(8,9)25(44)47-29(2,3)4)20-22(32)50-27(37-20)38-28(46)48-30(5,6)7;2*1-10-11-12(16(30)25-11)26-17(31)14(29-36-23(8,9)18(32)34-21(2,3)4)13-15(24)37-19(27-13)28-20(33)35-22(5,6)7;1-20(2,3)34-17(32)22(7,8)36-29-13(16(31)26-11-10(9-24)25-15(11)30)12-14(23)37-18(27-12)28-19(33)35-21(4,5)6;1-16(2,3)27-13(25)18(7,8)29-22-10(12(23)24)9-11(19)30-14(20-9)21-15(26)28-17(4,5)6/h11,14,17,19H,12-13H2,1-10H3,(H,35,42)(H,36,43)(H2,33,34,45)(H,37,38,46);2*11-12H,10H2,1-9H3,(H,25,30)(H,26,31)(H,27,28,33);10-11H,9,24H2,1-8H3,(H,25,30)(H,26,31)(H,27,28,33);1-8H3,(H,23,24)(H,20,21,26)/b39-21-;2*29-14-;29-13-;22-10-/t17-,19+;2*11-,12+;10-,11+;/m1111./s1
InChIKeyARBHUPFLJCICBO-PYTLPRITSA-N
XLogP15.23
TPSA854.80 Ų
H-Bond Donors17
H-Bond Acceptors53
Rotatable Bonds41
Heavy Atoms191
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002884.40
LogP ≤ 515.23
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?
The IUPAC name of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid (CID 172962893) is tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid.
What is the SMILES notation for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?
The canonical SMILES for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)N[C@@H]2C(=O)N[C@@H]2CN)c(Cl)s1.CC(C)(C)OC(=O)Nc1nc(/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O)c(Cl)s1.CC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1nc(NC(=O)OC(C)(C)C)sc1Cl.CC[C@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c1nc(NC(=O)OC(C)(C)C)sc1Cl.Cc1cn(C)c(CNC(=O)NC[C@H]2NC(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c2nc(NC(=O)OC(C)(C)C)sc2Cl)cc1=O.
What is the InChIKey of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?
The InChIKey is ARBHUPFLJCICBO-PYTLPRITSA-N. The full InChI is InChI=1S/C31H43ClN8O9S.2C23H34ClN5O7S.C22H33ClN6O7S.C18H26ClN3O7S/c1-15-14-40(10)16(11-18(15)41)12-33-26(45)34-13-17-19(23(42)35-17)36-24(43)21(39-49-31(8,9)25(44)47-29(2,3)4)20-22(32)50-27(37-20)38-28(46)48-30(5,6)7;2*1-10-11-12(16(30)25-11)26-17(31)14(29-36-23(8,9)18(32)34-21(2,3)4)13-15(24)37-19(27-13)28-20(33)35-22(5,6)7;1-20(2,3)34-17(32)22(7,8)36-29-13(16(31)26-11-10(9-24)25-15(11)30)12-14(23)37-18(27-12)28-19(33)35-21(4,5)6;1-16(2,3)27-13(25)18(7,8)29-22-10(12(23)24)9-11(19)30-14(20-9)21-15(26)28-17(4,5)6/h11,14,17,19H,12-13H2,1-10H3,(H,35,42)(H,36,43)(H2,33,34,45)(H,37,38,46);2*11-12H,10H2,1-9H3,(H,25,30)(H,26,31)(H,27,28,33);10-11H,9,24H2,1-8H3,(H,25,30)(H,26,31)(H,27,28,33);1-8H3,(H,23,24)(H,20,21,26)/b39-21-;2*29-14-;29-13-;22-10-/t17-,19+;2*11-,12+;10-,11+;/m1111./s1.
What are the key properties of tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid?
tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid has a molecular weight of 2884.40 g/mol, XLogP of 15.23, 41 rotatable bonds, 17 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(Z)-[2-[[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]amino]-1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate;tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-[[(1,5-dimethyl-4-oxo-2-pyridinyl)methylcarbamoylamino]methyl]-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate;bis(tert-butyl 2-[(Z)-[1-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[[(2R,3S)-2-ethyl-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate);(2Z)-2-[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid is sourced from PubChem (CID 172962893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).