N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C308H331Cl4FN22O45 — CID 160941235

IUPACN-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.CCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.O=C(CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)CC(C)C)CC2)cc1.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)CCC3CC3)CC2)cc1
InChIInChI=1S/C38H43N3O4.C37H43N3O4.C35H40N2O6.C34H35N3O5.C34H38N2O6.C33H34Cl2N2O5.C33H33N3O5.C32H32Cl2N2O5.C32H33FN2O5/c1-39-33-15-9-29(10-16-33)14-20-38(44)41-23-21-31(22-24-41)26-37(43)40-35(36(42)19-13-28-7-8-28)25-30-11-17-34(18-12-30)45-27-32-5-3-2-4-6-32;1-27(2)23-35(41)34(24-29-11-16-33(17-12-29)44-26-31-7-5-4-6-8-31)39-36(42)25-30-19-21-40(22-20-30)37(43)18-13-28-9-14-32(38-3)15-10-28;1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29;1-35-29-13-8-25(9-14-29)12-17-33(39)37-20-18-27(19-21-37)23-32(38)36-31(34(40)41-2)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-2-41-29-13-8-25(9-14-29)12-17-33(38)36-20-18-27(19-21-36)23-32(37)35-31(34(39)40)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-41-33(40)30(20-24-7-11-27(12-8-24)42-22-26-5-3-2-4-6-26)36-31(38)21-25-15-17-37(18-16-25)32(39)14-10-23-9-13-28(34)29(35)19-23;1-34-28-12-7-24(8-13-28)11-16-32(38)36-19-17-26(18-20-36)22-31(37)35-30(33(39)40)21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27;33-27-12-8-22(18-28(27)34)9-13-31(38)36-16-14-24(15-17-36)20-30(37)35-29(32(39)40)19-23-6-10-26(11-7-23)41-21-25-4-2-1-3-5-25;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h2-6,9-12,15-18,28,31,35H,7-8,13-14,19-27H2,(H,40,43);4-12,14-17,27,30,34H,13,18-26H2,1-2H3,(H,39,42);4-18,28,32H,3,19-25H2,1-2H3,(H,36,38);3-17,27,31H,18-24H2,2H3,(H,36,38);3-17,27,31H,2,18-24H2,1H3,(H,35,37)(H,39,40);2-14,19,25,30H,15-18,20-22H2,1H3,(H,36,38);2-16,26,30H,17-23H2,(H,35,37)(H,39,40);1-13,18,24,29H,14-17,19-21H2,(H,35,37)(H,39,40);1-15,25,29H,16-22H2,(H,34,36)(H,38,39)/b;;18-13+;2*17-12+;14-10+;16-11+;13-9+;15-10+/t35-;34-;32-;2*31-;2*30-;2*29-/m000000000/s1
InChIKeySUNNQMUIAXZIRV-IJABOATASA-N
MW5221.96 g/mol
LogP51.54
Rot. Bonds110

About N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 160941235) has the molecular formula C308H331Cl4FN22O45 and a molecular weight of 5221.96 g/mol. Its IUPAC name is N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound NameN-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID160941235
Molecular FormulaC308H331Cl4FN22O45
Molecular Weight5221.96 g/mol
Exact Mass5216.30
IUPAC NameN-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.CCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.O=C(CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)CC(C)C)CC2)cc1.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)CCC3CC3)CC2)cc1
InChIInChI=1S/C38H43N3O4.C37H43N3O4.C35H40N2O6.C34H35N3O5.C34H38N2O6.C33H34Cl2N2O5.C33H33N3O5.C32H32Cl2N2O5.C32H33FN2O5/c1-39-33-15-9-29(10-16-33)14-20-38(44)41-23-21-31(22-24-41)26-37(43)40-35(36(42)19-13-28-7-8-28)25-30-11-17-34(18-12-30)45-27-32-5-3-2-4-6-32;1-27(2)23-35(41)34(24-29-11-16-33(17-12-29)44-26-31-7-5-4-6-8-31)39-36(42)25-30-19-21-40(22-20-30)37(43)18-13-28-9-14-32(38-3)15-10-28;1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29;1-35-29-13-8-25(9-14-29)12-17-33(39)37-20-18-27(19-21-37)23-32(38)36-31(34(40)41-2)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-2-41-29-13-8-25(9-14-29)12-17-33(38)36-20-18-27(19-21-36)23-32(37)35-31(34(39)40)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-41-33(40)30(20-24-7-11-27(12-8-24)42-22-26-5-3-2-4-6-26)36-31(38)21-25-15-17-37(18-16-25)32(39)14-10-23-9-13-28(34)29(35)19-23;1-34-28-12-7-24(8-13-28)11-16-32(38)36-19-17-26(18-20-36)22-31(37)35-30(33(39)40)21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27;33-27-12-8-22(18-28(27)34)9-13-31(38)36-16-14-24(15-17-36)20-30(37)35-29(32(39)40)19-23-6-10-26(11-7-23)41-21-25-4-2-1-3-5-25;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h2-6,9-12,15-18,28,31,35H,7-8,13-14,19-27H2,(H,40,43);4-12,14-17,27,30,34H,13,18-26H2,1-2H3,(H,39,42);4-18,28,32H,3,19-25H2,1-2H3,(H,36,38);3-17,27,31H,18-24H2,2H3,(H,36,38);3-17,27,31H,2,18-24H2,1H3,(H,35,37)(H,39,40);2-14,19,25,30H,15-18,20-22H2,1H3,(H,36,38);2-16,26,30H,17-23H2,(H,35,37)(H,39,40);1-13,18,24,29H,14-17,19-21H2,(H,35,37)(H,39,40);1-15,25,29H,16-22H2,(H,34,36)(H,38,39)/b;;18-13+;2*17-12+;14-10+;16-11+;13-9+;15-10+/t35-;34-;32-;2*31-;2*30-;2*29-/m000000000/s1
InChIKeySUNNQMUIAXZIRV-IJABOATASA-N
XLogP51.54
TPSA825.90 Ų
H-Bond Donors13
H-Bond Acceptors41
Rotatable Bonds110
Heavy Atoms380
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005221.96
LogP ≤ 551.54
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1041

Analyze N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate with MolForge

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What is the IUPAC name of N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 160941235) is N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.CCOc1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1.O=C(CC1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.O=C(CC1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O.[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)O)CC2)cc1.[C-]#[N+]c1ccc(/C=C/C(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)OC)CC2)cc1.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)CC(C)C)CC2)cc1.[C-]#[N+]c1ccc(CCC(=O)N2CCC(CC(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)CCC3CC3)CC2)cc1.
What is the InChIKey of N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is SUNNQMUIAXZIRV-IJABOATASA-N. The full InChI is InChI=1S/C38H43N3O4.C37H43N3O4.C35H40N2O6.C34H35N3O5.C34H38N2O6.C33H34Cl2N2O5.C33H33N3O5.C32H32Cl2N2O5.C32H33FN2O5/c1-39-33-15-9-29(10-16-33)14-20-38(44)41-23-21-31(22-24-41)26-37(43)40-35(36(42)19-13-28-7-8-28)25-30-11-17-34(18-12-30)45-27-32-5-3-2-4-6-32;1-27(2)23-35(41)34(24-29-11-16-33(17-12-29)44-26-31-7-5-4-6-8-31)39-36(42)25-30-19-21-40(22-20-30)37(43)18-13-28-9-14-32(38-3)15-10-28;1-3-42-30-14-9-26(10-15-30)13-18-34(39)37-21-19-28(20-22-37)24-33(38)36-32(35(40)41-2)23-27-11-16-31(17-12-27)43-25-29-7-5-4-6-8-29;1-35-29-13-8-25(9-14-29)12-17-33(39)37-20-18-27(19-21-37)23-32(38)36-31(34(40)41-2)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-2-41-29-13-8-25(9-14-29)12-17-33(38)36-20-18-27(19-21-36)23-32(37)35-31(34(39)40)22-26-10-15-30(16-11-26)42-24-28-6-4-3-5-7-28;1-41-33(40)30(20-24-7-11-27(12-8-24)42-22-26-5-3-2-4-6-26)36-31(38)21-25-15-17-37(18-16-25)32(39)14-10-23-9-13-28(34)29(35)19-23;1-34-28-12-7-24(8-13-28)11-16-32(38)36-19-17-26(18-20-36)22-31(37)35-30(33(39)40)21-25-9-14-29(15-10-25)41-23-27-5-3-2-4-6-27;33-27-12-8-22(18-28(27)34)9-13-31(38)36-16-14-24(15-17-36)20-30(37)35-29(32(39)40)19-23-6-10-26(11-7-23)41-21-25-4-2-1-3-5-25;33-27-11-6-23(7-12-27)10-15-31(37)35-18-16-25(17-19-35)21-30(36)34-29(32(38)39)20-24-8-13-28(14-9-24)40-22-26-4-2-1-3-5-26/h2-6,9-12,15-18,28,31,35H,7-8,13-14,19-27H2,(H,40,43);4-12,14-17,27,30,34H,13,18-26H2,1-2H3,(H,39,42);4-18,28,32H,3,19-25H2,1-2H3,(H,36,38);3-17,27,31H,18-24H2,2H3,(H,36,38);3-17,27,31H,2,18-24H2,1H3,(H,35,37)(H,39,40);2-14,19,25,30H,15-18,20-22H2,1H3,(H,36,38);2-16,26,30H,17-23H2,(H,35,37)(H,39,40);1-13,18,24,29H,14-17,19-21H2,(H,35,37)(H,39,40);1-15,25,29H,16-22H2,(H,34,36)(H,38,39)/b;;18-13+;2*17-12+;14-10+;16-11+;13-9+;15-10+/t35-;34-;32-;2*31-;2*30-;2*29-/m000000000/s1.
What are the key properties of N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 5221.96 g/mol, XLogP of 51.54, 110 rotatable bonds, 13 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-cyclopropyl-3-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;(2S)-2-[[2-[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;2-[1-[3-(4-isocyanophenyl)propanoyl]piperidin-4-yl]-N-[(2S)-5-methyl-3-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]acetamide;(2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid;methyl (2S)-2-[[2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;methyl (2S)-2-[[2-[1-[(E)-3-(4-isocyanophenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 160941235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).