(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid

C106H90ClN21O59S4 — CID 172944937

IUPAC(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
SMILESNc1nc(/C(=N/OC(CO)(CCl)C(=O)O)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)CNC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)COC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1
InChIInChI=1S/C28H25N5O15S.C26H22ClN5O15S.C26H22N6O14S.C26H21N5O15S/c29-26-30-14(10-49-26)19(31-48-27(24(41)42)1-3-45-4-2-27)18(36)5-11-9-46-33(20(11)37)28(25(43)44)8-15(23(40)47-28)32-21(38)12-6-16(34)17(35)7-13(12)22(32)39;27-7-25(8-33,22(41)42)47-30-17(12-6-48-24(28)29-12)16(36)1-9-5-45-32(18(9)37)26(23(43)44)4-13(21(40)46-26)31-19(38)10-2-14(34)15(35)3-11(10)20(31)39;27-24-29-12(6-47-24)17(30-46-25(22(40)41)7-28-8-25)16(35)1-9-5-44-32(18(9)36)26(23(42)43)4-13(21(39)45-26)31-19(37)10-2-14(33)15(34)3-11(10)20(31)38;27-24-28-12(6-47-24)17(29-46-25(22(39)40)7-43-8-25)16(34)1-9-5-44-31(18(9)35)26(23(41)42)4-13(21(38)45-26)30-19(36)10-2-14(32)15(33)3-11(10)20(30)37/h6-7,10-11,15,34-35H,1-5,8-9H2,(H2,29,30)(H,41,42)(H,43,44);2-3,6,9,13,33-35H,1,4-5,7-8H2,(H2,28,29)(H,41,42)(H,43,44);2-3,6,9,13,28,33-34H,1,4-5,7-8H2,(H2,27,29)(H,40,41)(H,42,43);2-3,6,9,13,32-33H,1,4-5,7-8H2,(H2,27,28)(H,39,40)(H,41,42)/b31-19-;2*30-17-;29-17-/t11-,15-,28?;9-,13-,25?,26?;2*9-,13-,26?/m0000/s1
InChIKeyYPCKZXMUHSXUJZ-GMMSUIIZSA-N
MW2765.69 g/mol
LogP-5.64
Rot. Bonds42

About (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid

(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid (PubChem CID 172944937) has the molecular formula C106H90ClN21O59S4 and a molecular weight of 2765.69 g/mol. Its IUPAC name is (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
PubChem CID172944937
Molecular FormulaC106H90ClN21O59S4
Molecular Weight2765.69 g/mol
Exact Mass2763.33
IUPAC Name(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
SMILESNc1nc(/C(=N/OC(CO)(CCl)C(=O)O)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)CNC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)COC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1
InChIInChI=1S/C28H25N5O15S.C26H22ClN5O15S.C26H22N6O14S.C26H21N5O15S/c29-26-30-14(10-49-26)19(31-48-27(24(41)42)1-3-45-4-2-27)18(36)5-11-9-46-33(20(11)37)28(25(43)44)8-15(23(40)47-28)32-21(38)12-6-16(34)17(35)7-13(12)22(32)39;27-7-25(8-33,22(41)42)47-30-17(12-6-48-24(28)29-12)16(36)1-9-5-45-32(18(9)37)26(23(43)44)4-13(21(40)46-26)31-19(38)10-2-14(34)15(35)3-11(10)20(31)39;27-24-29-12(6-47-24)17(30-46-25(22(40)41)7-28-8-25)16(35)1-9-5-44-32(18(9)36)26(23(42)43)4-13(21(39)45-26)31-19(37)10-2-14(33)15(34)3-11(10)20(31)38;27-24-28-12(6-47-24)17(29-46-25(22(39)40)7-43-8-25)16(34)1-9-5-44-31(18(9)35)26(23(41)42)4-13(21(38)45-26)30-19(36)10-2-14(32)15(33)3-11(10)20(30)37/h6-7,10-11,15,34-35H,1-5,8-9H2,(H2,29,30)(H,41,42)(H,43,44);2-3,6,9,13,33-35H,1,4-5,7-8H2,(H2,28,29)(H,41,42)(H,43,44);2-3,6,9,13,28,33-34H,1,4-5,7-8H2,(H2,27,29)(H,40,41)(H,42,43);2-3,6,9,13,32-33H,1,4-5,7-8H2,(H2,27,28)(H,39,40)(H,41,42)/b31-19-;2*30-17-;29-17-/t11-,15-,28?;9-,13-,25?,26?;2*9-,13-,26?/m0000/s1
InChIKeyYPCKZXMUHSXUJZ-GMMSUIIZSA-N
XLogP-5.64
TPSA1194.12 Ų
H-Bond Donors22
H-Bond Acceptors68
Rotatable Bonds42
Heavy Atoms191
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002765.69
LogP ≤ 5-5.64
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
The IUPAC name of (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid (CID 172944937) is (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid is Nc1nc(/C(=N/OC(CO)(CCl)C(=O)O)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)CCOCC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)CNC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.Nc1nc(/C(=N/OC2(C(=O)O)COC2)C(=O)C[C@H]2CON(C3(C(=O)O)C[C@H](N4C(=O)c5cc(O)c(O)cc5C4=O)C(=O)O3)C2=O)cs1.
What is the InChIKey of (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
The InChIKey is YPCKZXMUHSXUJZ-GMMSUIIZSA-N. The full InChI is InChI=1S/C28H25N5O15S.C26H22ClN5O15S.C26H22N6O14S.C26H21N5O15S/c29-26-30-14(10-49-26)19(31-48-27(24(41)42)1-3-45-4-2-27)18(36)5-11-9-46-33(20(11)37)28(25(43)44)8-15(23(40)47-28)32-21(38)12-6-16(34)17(35)7-13(12)22(32)39;27-7-25(8-33,22(41)42)47-30-17(12-6-48-24(28)29-12)16(36)1-9-5-45-32(18(9)37)26(23(43)44)4-13(21(40)46-26)31-19(38)10-2-14(34)15(35)3-11(10)20(31)39;27-24-29-12(6-47-24)17(30-46-25(22(40)41)7-28-8-25)16(35)1-9-5-44-32(18(9)36)26(23(42)43)4-13(21(39)45-26)31-19(37)10-2-14(33)15(34)3-11(10)20(31)38;27-24-28-12(6-47-24)17(29-46-25(22(39)40)7-43-8-25)16(34)1-9-5-44-31(18(9)35)26(23(41)42)4-13(21(38)45-26)30-19(36)10-2-14(32)15(33)3-11(10)20(30)37/h6-7,10-11,15,34-35H,1-5,8-9H2,(H2,29,30)(H,41,42)(H,43,44);2-3,6,9,13,33-35H,1,4-5,7-8H2,(H2,28,29)(H,41,42)(H,43,44);2-3,6,9,13,28,33-34H,1,4-5,7-8H2,(H2,27,29)(H,40,41)(H,42,43);2-3,6,9,13,32-33H,1,4-5,7-8H2,(H2,27,28)(H,39,40)(H,41,42)/b31-19-;2*30-17-;29-17-/t11-,15-,28?;9-,13-,25?,26?;2*9-,13-,26?/m0000/s1.
What are the key properties of (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid has a molecular weight of 2765.69 g/mol, XLogP of -5.64, 42 rotatable bonds, 22 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxy-1-chloro-3-hydroxypropan-2-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid;3-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyazetidine-3-carboxylic acid;4-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(4S)-2-[(4S)-2-carboxy-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]-3-oxo-1,2-oxazolidin-4-yl]-2-oxopropylidene]amino]oxyoxane-4-carboxylic acid;(4S)-2-[(4S)-4-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(3-carboxyoxetan-3-yl)oxyimino-2-oxopropyl]-3-oxo-1,2-oxazolidin-2-yl]-4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 172944937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).