(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde

C179H221F3N20O45S4 — CID 157451270

IUPAC(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)c1cccs1.CC(C)(C)OC(=O)/C=C/c1cccs1.CC(C)(C)OC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1cccs1.O=Cc1cccs1.[C-]#[N+]c1cc(F)ccc1N1CCC(CN)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](N)C(=O)N2CCCC2)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(CNC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)N2CCCC2)CC1
InChIInChI=1S/C31H36FN5O6.C22H30N2O7.C21H28FN5O3.C21H25NO6S.C19H23NO5S.C18H22N2O7.C18H23NO8.C13H16FN3.C11H14O2S.C5H4OS/c1-21(38)43-28(27(30(40)37-14-6-7-15-37)35-31(41)42-20-23-8-4-3-5-9-23)29(39)34-19-22-12-16-36(17-13-22)26-11-10-24(32)18-25(26)33-2;1-15(25)30-18(20(27)31-22(2,3)4)17(19(26)24-12-8-9-13-24)23-21(28)29-14-16-10-6-5-7-11-16;1-24-16-12-15(22)4-5-17(16)26-10-6-14(7-11-26)13-25-20(29)19(28)18(23)21(30)27-8-2-3-9-27;1-14(23)27-18(19(24)28-21(2,3)4)17(16-11-8-12-29-16)22-20(25)26-13-15-9-6-5-7-10-15;1-19(2,3)25-17(22)16(21)15(14-10-7-11-26-14)20-18(23)24-12-13-8-5-4-6-9-13;1-12(21)27-15(17(23)24)14(16(22)20-9-5-6-10-20)19-18(25)26-11-13-7-3-2-4-8-13;1-11(20)26-14(16(23)27-18(2,3)4)13(15(21)22)19-17(24)25-10-12-8-6-5-7-9-12;1-16-12-8-11(14)2-3-13(12)17-6-4-10(9-15)5-7-17;1-11(2,3)13-10(12)7-6-9-5-4-8-14-9;6-4-5-2-1-3-7-5/h3-5,8-11,18,22,27-28H,6-7,12-17,19-20H2,1H3,(H,34,39)(H,35,41);5-7,10-11,17-18H,8-9,12-14H2,1-4H3,(H,23,28);4-5,12,14,18-19,28H,2-3,6-11,13,23H2,(H,25,29);5-12,17-18H,13H2,1-4H3,(H,22,25);4-11,15-16,21H,12H2,1-3H3,(H,20,23);2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,19,25)(H,23,24);5-9,13-14H,10H2,1-4H3,(H,19,24)(H,21,22);2-3,8,10H,4-7,9,15H2;4-8H,1-3H3;1-4H/b;;;;;;;;7-6+;/t27-,28-;17-,18-;18-,19-;17-,18+;15-,16+;14-,15-;13-,14-;;;/m1110011.../s1
InChIKeyBSVHAADBVQBKFQ-HIMSERNGSA-N
MW3558.09 g/mol
LogP23.94
Rot. Bonds55

About (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde

(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde (PubChem CID 157451270) has the molecular formula C179H221F3N20O45S4 and a molecular weight of 3558.09 g/mol. Its IUPAC name is (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde
PubChem CID157451270
Molecular FormulaC179H221F3N20O45S4
Molecular Weight3558.09 g/mol
Exact Mass3555.45
IUPAC Name(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)c1cccs1.CC(C)(C)OC(=O)/C=C/c1cccs1.CC(C)(C)OC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1cccs1.O=Cc1cccs1.[C-]#[N+]c1cc(F)ccc1N1CCC(CN)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](N)C(=O)N2CCCC2)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(CNC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)N2CCCC2)CC1
InChIInChI=1S/C31H36FN5O6.C22H30N2O7.C21H28FN5O3.C21H25NO6S.C19H23NO5S.C18H22N2O7.C18H23NO8.C13H16FN3.C11H14O2S.C5H4OS/c1-21(38)43-28(27(30(40)37-14-6-7-15-37)35-31(41)42-20-23-8-4-3-5-9-23)29(39)34-19-22-12-16-36(17-13-22)26-11-10-24(32)18-25(26)33-2;1-15(25)30-18(20(27)31-22(2,3)4)17(19(26)24-12-8-9-13-24)23-21(28)29-14-16-10-6-5-7-11-16;1-24-16-12-15(22)4-5-17(16)26-10-6-14(7-11-26)13-25-20(29)19(28)18(23)21(30)27-8-2-3-9-27;1-14(23)27-18(19(24)28-21(2,3)4)17(16-11-8-12-29-16)22-20(25)26-13-15-9-6-5-7-10-15;1-19(2,3)25-17(22)16(21)15(14-10-7-11-26-14)20-18(23)24-12-13-8-5-4-6-9-13;1-12(21)27-15(17(23)24)14(16(22)20-9-5-6-10-20)19-18(25)26-11-13-7-3-2-4-8-13;1-11(20)26-14(16(23)27-18(2,3)4)13(15(21)22)19-17(24)25-10-12-8-6-5-7-9-12;1-16-12-8-11(14)2-3-13(12)17-6-4-10(9-15)5-7-17;1-11(2,3)13-10(12)7-6-9-5-4-8-14-9;6-4-5-2-1-3-7-5/h3-5,8-11,18,22,27-28H,6-7,12-17,19-20H2,1H3,(H,34,39)(H,35,41);5-7,10-11,17-18H,8-9,12-14H2,1-4H3,(H,23,28);4-5,12,14,18-19,28H,2-3,6-11,13,23H2,(H,25,29);5-12,17-18H,13H2,1-4H3,(H,22,25);4-11,15-16,21H,12H2,1-3H3,(H,20,23);2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,19,25)(H,23,24);5-9,13-14H,10H2,1-4H3,(H,19,24)(H,21,22);2-3,8,10H,4-7,9,15H2;4-8H,1-3H3;1-4H/b;;;;;;;;7-6+;/t27-,28-;17-,18-;18-,19-;17-,18+;15-,16+;14-,15-;13-,14-;;;/m1110011.../s1
InChIKeyBSVHAADBVQBKFQ-HIMSERNGSA-N
XLogP23.94
TPSA839.39 Ų
H-Bond Donors14
H-Bond Acceptors52
Rotatable Bonds55
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003558.09
LogP ≤ 523.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1052

Analyze (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R)-1-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate
CID 67579161
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70074159
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-morpholin-4-yl-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70073655
benzyl N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]anilino]-2-oxoethyl]carbamate
CID 154618272
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
benzyl N-[1-hydroxy-1-(1-oxidopyridin-1-ium-4-yl)-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 68959389
tert-butyl (2S)-1-[3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 138597495
N-[[1-[2-(1-aminoethyl)-4-fluorophenyl]piperidin-4-yl]methyl]acetamide
CID 102736458
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde?
The IUPAC name of (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde (CID 157451270) is (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde.
What is the SMILES notation for (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde?
The canonical SMILES for (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde is CC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)C(=O)O.CC(=O)O[C@@H](C(=O)OC(C)(C)C)[C@@H](NC(=O)OCc1ccccc1)c1cccs1.CC(C)(C)OC(=O)/C=C/c1cccs1.CC(C)(C)OC(=O)[C@H](O)[C@@H](NC(=O)OCc1ccccc1)c1cccs1.O=Cc1cccs1.[C-]#[N+]c1cc(F)ccc1N1CCC(CN)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(CNC(=O)[C@H](O)[C@@H](N)C(=O)N2CCCC2)CC1.[C-]#[N+]c1cc(F)ccc1N1CCC(CNC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)OCc2ccccc2)C(=O)N2CCCC2)CC1.
What is the InChIKey of (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde?
The InChIKey is BSVHAADBVQBKFQ-HIMSERNGSA-N. The full InChI is InChI=1S/C31H36FN5O6.C22H30N2O7.C21H28FN5O3.C21H25NO6S.C19H23NO5S.C18H22N2O7.C18H23NO8.C13H16FN3.C11H14O2S.C5H4OS/c1-21(38)43-28(27(30(40)37-14-6-7-15-37)35-31(41)42-20-23-8-4-3-5-9-23)29(39)34-19-22-12-16-36(17-13-22)26-11-10-24(32)18-25(26)33-2;1-15(25)30-18(20(27)31-22(2,3)4)17(19(26)24-12-8-9-13-24)23-21(28)29-14-16-10-6-5-7-11-16;1-24-16-12-15(22)4-5-17(16)26-10-6-14(7-11-26)13-25-20(29)19(28)18(23)21(30)27-8-2-3-9-27;1-14(23)27-18(19(24)28-21(2,3)4)17(16-11-8-12-29-16)22-20(25)26-13-15-9-6-5-7-10-15;1-19(2,3)25-17(22)16(21)15(14-10-7-11-26-14)20-18(23)24-12-13-8-5-4-6-9-13;1-12(21)27-15(17(23)24)14(16(22)20-9-5-6-10-20)19-18(25)26-11-13-7-3-2-4-8-13;1-11(20)26-14(16(23)27-18(2,3)4)13(15(21)22)19-17(24)25-10-12-8-6-5-7-9-12;1-16-12-8-11(14)2-3-13(12)17-6-4-10(9-15)5-7-17;1-11(2,3)13-10(12)7-6-9-5-4-8-14-9;6-4-5-2-1-3-7-5/h3-5,8-11,18,22,27-28H,6-7,12-17,19-20H2,1H3,(H,34,39)(H,35,41);5-7,10-11,17-18H,8-9,12-14H2,1-4H3,(H,23,28);4-5,12,14,18-19,28H,2-3,6-11,13,23H2,(H,25,29);5-12,17-18H,13H2,1-4H3,(H,22,25);4-11,15-16,21H,12H2,1-3H3,(H,20,23);2-4,7-8,14-15H,5-6,9-11H2,1H3,(H,19,25)(H,23,24);5-9,13-14H,10H2,1-4H3,(H,19,24)(H,21,22);2-3,8,10H,4-7,9,15H2;4-8H,1-3H3;1-4H/b;;;;;;;;7-6+;/t27-,28-;17-,18-;18-,19-;17-,18+;15-,16+;14-,15-;13-,14-;;;/m1110011.../s1.
What are the key properties of (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde?
(2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde has a molecular weight of 3558.09 g/mol, XLogP of 23.94, 55 rotatable bonds, 14 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid;(2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid;(2R,3R)-3-amino-N-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methyl]-2-hydroxy-4-oxo-4-pyrrolidin-1-ylbutanamide;tert-butyl (2R,3R)-2-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoate;tert-butyl (2R,3R)-2-acetyloxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (2R,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-3-thiophen-2-ylpropanoate;tert-butyl (E)-3-thiophen-2-ylprop-2-enoate;[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methanamine;[(2R,3R)-1-[[1-(4-fluoro-2-isocyanophenyl)piperidin-4-yl]methylamino]-1,4-dioxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutan-2-yl] acetate;thiophene-2-carbaldehyde is sourced from PubChem (CID 157451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).