(2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C198H239N35O36S6 — CID 172950991

IUPAC(2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N/C(=N\C1CCC(NC(=O)OC(C)(C)C)CC1)N1Cc2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2C1.CC(=O)N/C(=N\C1CCC(NC(=O)OC(C)(C)C)CC1)N1Cc2ccc(OCCON)cc2C1.CC(C)(C)OC(=O)NC1CCC(/N=C(\N)N2Cc3ccc(OCCO/N=C(\C(=O)C[C@@H]4C(=O)N(OS(=O)(=O)O)C4(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc3C2)CC1.CC(C)(C)OC(=O)NC1CCC(/N=C(\N)N2Cc3ccc(OCCO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc3C2)CC1.CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CN(/C(N)=N/C2CCC(N)CC2)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
InChIInChI=1S/C52H60N8O10S2.C48H53N7O7S.C46H51N7O6S.C28H38N8O8S2.C24H37N5O5/c1-50(2,3)69-49(63)55-40-24-22-39(23-25-40)54-47(53)59-31-34-21-26-41(29-35(34)32-59)67-27-28-68-58-45(44(61)30-42-46(62)60(51(42,4)5)70-72(64,65)66)43-33-71-48(56-43)57-52(36-15-9-6-10-16-36,37-17-11-7-12-18-37)38-19-13-8-14-20-38;1-32(56)49-44(50-38-21-23-39(24-22-38)51-46(59)62-47(2,3)4)55-29-33-20-25-40(28-34(33)30-55)60-26-27-61-54-42(43(57)58)41-31-63-45(52-41)53-48(35-14-8-5-9-15-35,36-16-10-6-11-17-36)37-18-12-7-13-19-37;1-45(2,3)59-44(56)49-37-22-20-36(21-23-37)48-42(47)53-28-31-19-24-38(27-32(31)29-53)57-25-26-58-52-40(41(54)55)39-30-60-43(50-39)51-46(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35;1-28(2)21(25(38)36(28)44-46(39,40)41)12-23(37)24(22-15-45-27(31)33-22)34-43-10-9-42-20-8-3-16-13-35(14-17(16)11-20)26(30)32-19-6-4-18(29)5-7-19;1-16(30)26-22(27-19-6-8-20(9-7-19)28-23(31)34-24(2,3)4)29-14-17-5-10-21(13-18(17)15-29)32-11-12-33-25/h6-21,26,29,33,39-40,42H,22-25,27-28,30-32H2,1-5H3,(H2,53,54)(H,55,63)(H,56,57)(H,64,65,66);5-20,25,28,31,38-39H,21-24,26-27,29-30H2,1-4H3,(H,51,59)(H,52,53)(H,57,58)(H,49,50,56);4-19,24,27,30,36-37H,20-23,25-26,28-29H2,1-3H3,(H2,47,48)(H,49,56)(H,50,51)(H,54,55);3,8,11,15,18-19,21H,4-7,9-10,12-14,29H2,1-2H3,(H2,30,32)(H2,31,33)(H,39,40,41);5,10,13,19-20H,6-9,11-12,14-15,25H2,1-4H3,(H,28,31)(H,26,27,30)/b58-45-;54-42-;52-40-;34-24-;/t39?,40?,42-;;;18?,19?,21-;/m1..1./s1
InChIKeyHEINWZDROPKCBG-PKQPOZKGSA-N
MW3877.70 g/mol
LogP27.67
Rot. Bonds64

About (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 172950991) has the molecular formula C198H239N35O36S6 and a molecular weight of 3877.70 g/mol. Its IUPAC name is (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID172950991
Molecular FormulaC198H239N35O36S6
Molecular Weight3877.70 g/mol
Exact Mass3874.63
IUPAC Name(2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
SMILESCC(=O)N/C(=N\C1CCC(NC(=O)OC(C)(C)C)CC1)N1Cc2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2C1.CC(=O)N/C(=N\C1CCC(NC(=O)OC(C)(C)C)CC1)N1Cc2ccc(OCCON)cc2C1.CC(C)(C)OC(=O)NC1CCC(/N=C(\N)N2Cc3ccc(OCCO/N=C(\C(=O)C[C@@H]4C(=O)N(OS(=O)(=O)O)C4(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc3C2)CC1.CC(C)(C)OC(=O)NC1CCC(/N=C(\N)N2Cc3ccc(OCCO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc3C2)CC1.CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CN(/C(N)=N/C2CCC(N)CC2)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O
InChIInChI=1S/C52H60N8O10S2.C48H53N7O7S.C46H51N7O6S.C28H38N8O8S2.C24H37N5O5/c1-50(2,3)69-49(63)55-40-24-22-39(23-25-40)54-47(53)59-31-34-21-26-41(29-35(34)32-59)67-27-28-68-58-45(44(61)30-42-46(62)60(51(42,4)5)70-72(64,65)66)43-33-71-48(56-43)57-52(36-15-9-6-10-16-36,37-17-11-7-12-18-37)38-19-13-8-14-20-38;1-32(56)49-44(50-38-21-23-39(24-22-38)51-46(59)62-47(2,3)4)55-29-33-20-25-40(28-34(33)30-55)60-26-27-61-54-42(43(57)58)41-31-63-45(52-41)53-48(35-14-8-5-9-15-35,36-16-10-6-11-17-36)37-18-12-7-13-19-37;1-45(2,3)59-44(56)49-37-22-20-36(21-23-37)48-42(47)53-28-31-19-24-38(27-32(31)29-53)57-25-26-58-52-40(41(54)55)39-30-60-43(50-39)51-46(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35;1-28(2)21(25(38)36(28)44-46(39,40)41)12-23(37)24(22-15-45-27(31)33-22)34-43-10-9-42-20-8-3-16-13-35(14-17(16)11-20)26(30)32-19-6-4-18(29)5-7-19;1-16(30)26-22(27-19-6-8-20(9-7-19)28-23(31)34-24(2,3)4)29-14-17-5-10-21(13-18(17)15-29)32-11-12-33-25/h6-21,26,29,33,39-40,42H,22-25,27-28,30-32H2,1-5H3,(H2,53,54)(H,55,63)(H,56,57)(H,64,65,66);5-20,25,28,31,38-39H,21-24,26-27,29-30H2,1-4H3,(H,51,59)(H,52,53)(H,57,58)(H,49,50,56);4-19,24,27,30,36-37H,20-23,25-26,28-29H2,1-3H3,(H2,47,48)(H,49,56)(H,50,51)(H,54,55);3,8,11,15,18-19,21H,4-7,9-10,12-14,29H2,1-2H3,(H2,30,32)(H2,31,33)(H,39,40,41);5,10,13,19-20H,6-9,11-12,14-15,25H2,1-4H3,(H,28,31)(H,26,27,30)/b58-45-;54-42-;52-40-;34-24-;/t39?,40?,42-;;;18?,19?,21-;/m1..1./s1
InChIKeyHEINWZDROPKCBG-PKQPOZKGSA-N
XLogP27.67
TPSA951.59 Ų
H-Bond Donors19
H-Bond Acceptors55
Rotatable Bonds64
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003877.70
LogP ≤ 527.67
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1055

Analyze (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[[1-[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidoyl]pyrrolidin-3-yl]methyl]carbamate
CID 172959463
tert-butyl N-[[6-[2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxyethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 172980790
(2Z)-2-[2-[[2-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 156676121
(2Z)-2-[2-[[2-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 172972644
[(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172920299
(2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-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
CID 172937412
tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate
CID 172927935
tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172953395
[(3S)-3-[(3Z)-3-[2-[[2-[N'-(3-aminopropyl)carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;bis([(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-[[2-[N'-[3-(dimethylamino)propyl]carbamimidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate)
CID 172963490
[3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-piperidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172917813
[(3S)-3-[(3Z)-3-[2-[[2-[3-(aminomethyl)pyrrolidine-1-carboximidoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172917264
[(3S)-3-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[2-[4-(N'-pyrazolidin-4-ylcarbamimidoyl)phenoxy]ethoxyimino]propyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 172930189

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 172950991) is (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CC(=O)N/C(=N\C1CCC(NC(=O)OC(C)(C)C)CC1)N1Cc2ccc(OCCO/N=C(\C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2C1.CC(=O)N/C(=N\C1CCC(NC(=O)OC(C)(C)C)CC1)N1Cc2ccc(OCCON)cc2C1.CC(C)(C)OC(=O)NC1CCC(/N=C(\N)N2Cc3ccc(OCCO/N=C(\C(=O)C[C@@H]4C(=O)N(OS(=O)(=O)O)C4(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc3C2)CC1.CC(C)(C)OC(=O)NC1CCC(/N=C(\N)N2Cc3ccc(OCCO/N=C(\C(=O)O)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)cc3C2)CC1.CC1(C)[C@H](CC(=O)/C(=N\OCCOc2ccc3c(c2)CN(/C(N)=N/C2CCC(N)CC2)C3)c2csc(N)n2)C(=O)N1OS(=O)(=O)O.
What is the InChIKey of (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is HEINWZDROPKCBG-PKQPOZKGSA-N. The full InChI is InChI=1S/C52H60N8O10S2.C48H53N7O7S.C46H51N7O6S.C28H38N8O8S2.C24H37N5O5/c1-50(2,3)69-49(63)55-40-24-22-39(23-25-40)54-47(53)59-31-34-21-26-41(29-35(34)32-59)67-27-28-68-58-45(44(61)30-42-46(62)60(51(42,4)5)70-72(64,65)66)43-33-71-48(56-43)57-52(36-15-9-6-10-16-36,37-17-11-7-12-18-37)38-19-13-8-14-20-38;1-32(56)49-44(50-38-21-23-39(24-22-38)51-46(59)62-47(2,3)4)55-29-33-20-25-40(28-34(33)30-55)60-26-27-61-54-42(43(57)58)41-31-63-45(52-41)53-48(35-14-8-5-9-15-35,36-16-10-6-11-17-36)37-18-12-7-13-19-37;1-45(2,3)59-44(56)49-37-22-20-36(21-23-37)48-42(47)53-28-31-19-24-38(27-32(31)29-53)57-25-26-58-52-40(41(54)55)39-30-60-43(50-39)51-46(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35;1-28(2)21(25(38)36(28)44-46(39,40)41)12-23(37)24(22-15-45-27(31)33-22)34-43-10-9-42-20-8-3-16-13-35(14-17(16)11-20)26(30)32-19-6-4-18(29)5-7-19;1-16(30)26-22(27-19-6-8-20(9-7-19)28-23(31)34-24(2,3)4)29-14-17-5-10-21(13-18(17)15-29)32-11-12-33-25/h6-21,26,29,33,39-40,42H,22-25,27-28,30-32H2,1-5H3,(H2,53,54)(H,55,63)(H,56,57)(H,64,65,66);5-20,25,28,31,38-39H,21-24,26-27,29-30H2,1-4H3,(H,51,59)(H,52,53)(H,57,58)(H,49,50,56);4-19,24,27,30,36-37H,20-23,25-26,28-29H2,1-3H3,(H2,47,48)(H,49,56)(H,50,51)(H,54,55);3,8,11,15,18-19,21H,4-7,9-10,12-14,29H2,1-2H3,(H2,30,32)(H2,31,33)(H,39,40,41);5,10,13,19-20H,6-9,11-12,14-15,25H2,1-4H3,(H,28,31)(H,26,27,30)/b58-45-;54-42-;52-40-;34-24-;/t39?,40?,42-;;;18?,19?,21-;/m1..1./s1.
What are the key properties of (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?
(2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 3877.70 g/mol, XLogP of 27.67, 64 rotatable bonds, 19 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[[2-[N-acetyl-N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid;[(3S)-3-[(3Z)-3-[2-[[2-[N'-(4-aminocyclohexyl)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-3-(2-amino-1,3-thiazol-4-yl)-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate;tert-butyl N-[4-[[acetamido-[5-(2-aminooxyethoxy)-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxo-1-[2-(tritylamino)-1,3-thiazol-4-yl]propylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]cyclohexyl]carbamate;(2Z)-2-[2-[[2-[N'-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 172950991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).