tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid

C240H314Cl8F6N26O38 — CID 161095678

IUPACtert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid
SMILESC.C.C.CC(C)(C)OC(=O)CC(CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)n1C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCNC2)COC1(C)C.C[C@H](N)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C47H60Cl2N6O6.C42H52Cl2N6O4.C42H50ClN3O7.C27H40ClN3O5.C24H26N2O6.C20H20ClN3O2.C17H25ClN2O2.C10H15F3O4.C6H13N.C2HF3O2.3CH4/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4;1-28(8-11-31-12-17-33(44)22-37(31)54-34-18-13-30(14-19-34)35-24-46-38(49(35)6)25-48(4)5)40(52)50-36(26-53-41(50,2)3)39(51)47-42(20-7-21-45-27-42)23-29-9-15-32(43)16-10-29;1-27(44-38(49)51-24-34-32-14-9-7-12-30(32)31-13-8-10-15-33(31)34)37(48)46-35(25-52-41(46,5)6)36(47)23-42(22-28-16-18-29(43)19-17-28)20-11-21-45(26-42)39(50)53-40(2,3)4;1-18(29)23(33)31-21(16-35-26(31,5)6)22(32)15-27(14-19-8-10-20(28)11-9-19)12-7-13-30(17-27)24(34)36-25(2,3)4;1-14(21(27)26-20(22(28)29)13-32-24(26,2)3)25-23(30)31-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-23(2)12-20-22-11-18(24(20)3)14-5-8-17(9-6-14)26-19-10-16(21)7-4-15(19)13-25;1-16(2,3)22-15(21)20-10-4-9-17(19,12-20)11-13-5-7-14(18)8-6-13;1-9(2,3)17-7(14)4-6(8(15)16)5-10(11,12)13;1-6-2-4-7-5-3-6;3-2(4,5)1(6)7;;;/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56);9-10,12-19,22,24,28,36,45H,7-8,11,20-21,23,25-27H2,1-6H3,(H,47,51);7-10,12-19,27,34-35H,11,20-26H2,1-6H3,(H,44,49);8-11,18,21H,7,12-17,29H2,1-6H3;4-11,14,19-20H,12-13H2,1-3H3,(H,25,30)(H,28,29);4-11,13H,12H2,1-3H3;5-8H,4,9-12,19H2,1-3H3;6H,4-5H2,1-3H3,(H,15,16);6-7H,2-5H2,1H3;(H,6,7);3*1H4/t31-,39+,47-;28-,36+,42-;27-,35-,42-;18-,21-,27-;14-,20-;;17-;;;;;;/m11000.1....../s1
InChIKeyFZYUSATUZIAEAT-HPOQCOLFSA-N
MW4568.91 g/mol
LogP44.99
Rot. Bonds58

About tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid

tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid (PubChem CID 161095678) has the molecular formula C240H314Cl8F6N26O38 and a molecular weight of 4568.91 g/mol. Its IUPAC name is tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid
PubChem CID161095678
Molecular FormulaC240H314Cl8F6N26O38
Molecular Weight4568.91 g/mol
Exact Mass4562.08
IUPAC Nametert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid
SMILESC.C.C.CC(C)(C)OC(=O)CC(CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)n1C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCNC2)COC1(C)C.C[C@H](N)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C47H60Cl2N6O6.C42H52Cl2N6O4.C42H50ClN3O7.C27H40ClN3O5.C24H26N2O6.C20H20ClN3O2.C17H25ClN2O2.C10H15F3O4.C6H13N.C2HF3O2.3CH4/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4;1-28(8-11-31-12-17-33(44)22-37(31)54-34-18-13-30(14-19-34)35-24-46-38(49(35)6)25-48(4)5)40(52)50-36(26-53-41(50,2)3)39(51)47-42(20-7-21-45-27-42)23-29-9-15-32(43)16-10-29;1-27(44-38(49)51-24-34-32-14-9-7-12-30(32)31-13-8-10-15-33(31)34)37(48)46-35(25-52-41(46,5)6)36(47)23-42(22-28-16-18-29(43)19-17-28)20-11-21-45(26-42)39(50)53-40(2,3)4;1-18(29)23(33)31-21(16-35-26(31,5)6)22(32)15-27(14-19-8-10-20(28)11-9-19)12-7-13-30(17-27)24(34)36-25(2,3)4;1-14(21(27)26-20(22(28)29)13-32-24(26,2)3)25-23(30)31-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-23(2)12-20-22-11-18(24(20)3)14-5-8-17(9-6-14)26-19-10-16(21)7-4-15(19)13-25;1-16(2,3)22-15(21)20-10-4-9-17(19,12-20)11-13-5-7-14(18)8-6-13;1-9(2,3)17-7(14)4-6(8(15)16)5-10(11,12)13;1-6-2-4-7-5-3-6;3-2(4,5)1(6)7;;;/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56);9-10,12-19,22,24,28,36,45H,7-8,11,20-21,23,25-27H2,1-6H3,(H,47,51);7-10,12-19,27,34-35H,11,20-26H2,1-6H3,(H,44,49);8-11,18,21H,7,12-17,29H2,1-6H3;4-11,14,19-20H,12-13H2,1-3H3,(H,25,30)(H,28,29);4-11,13H,12H2,1-3H3;5-8H,4,9-12,19H2,1-3H3;6H,4-5H2,1-3H3,(H,15,16);6-7H,2-5H2,1H3;(H,6,7);3*1H4/t31-,39+,47-;28-,36+,42-;27-,35-,42-;18-,21-,27-;14-,20-;;17-;;;;;;/m11000.1....../s1
InChIKeyFZYUSATUZIAEAT-HPOQCOLFSA-N
XLogP44.99
TPSA757.10 Ų
H-Bond Donors11
H-Bond Acceptors48
Rotatable Bonds58
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004568.91
LogP ≤ 544.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1048

Analyze tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid with MolForge

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What is the IUPAC name of tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?
The IUPAC name of tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid (CID 161095678) is tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid.
What is the SMILES notation for tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?
The canonical SMILES for tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid is C.C.C.CC(C)(C)OC(=O)CC(CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CC1CCNCC1.CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3C=O)cc2)n1C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N1[C@H](C(=O)N[C@@]2(Cc3ccc(Cl)cc3)CCCNC2)COC1(C)C.C[C@H](N)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)C[C@@]2(Cc3ccc(Cl)cc3)CCCN(C(=O)OC(C)(C)C)C2)COC1(C)C.C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)O)COC1(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?
The InChIKey is FZYUSATUZIAEAT-HPOQCOLFSA-N. The full InChI is InChI=1S/C47H60Cl2N6O6.C42H52Cl2N6O4.C42H50ClN3O7.C27H40ClN3O5.C24H26N2O6.C20H20ClN3O2.C17H25ClN2O2.C10H15F3O4.C6H13N.C2HF3O2.3CH4/c1-31(11-14-34-15-20-36(49)25-40(34)60-37-21-16-33(17-22-37)38-27-50-41(53(38)9)28-52(7)8)43(57)55-39(29-59-46(55,5)6)42(56)51-47(26-32-12-18-35(48)19-13-32)23-10-24-54(30-47)44(58)61-45(2,3)4;1-28(8-11-31-12-17-33(44)22-37(31)54-34-18-13-30(14-19-34)35-24-46-38(49(35)6)25-48(4)5)40(52)50-36(26-53-41(50,2)3)39(51)47-42(20-7-21-45-27-42)23-29-9-15-32(43)16-10-29;1-27(44-38(49)51-24-34-32-14-9-7-12-30(32)31-13-8-10-15-33(31)34)37(48)46-35(25-52-41(46,5)6)36(47)23-42(22-28-16-18-29(43)19-17-28)20-11-21-45(26-42)39(50)53-40(2,3)4;1-18(29)23(33)31-21(16-35-26(31,5)6)22(32)15-27(14-19-8-10-20(28)11-9-19)12-7-13-30(17-27)24(34)36-25(2,3)4;1-14(21(27)26-20(22(28)29)13-32-24(26,2)3)25-23(30)31-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19;1-23(2)12-20-22-11-18(24(20)3)14-5-8-17(9-6-14)26-19-10-16(21)7-4-15(19)13-25;1-16(2,3)22-15(21)20-10-4-9-17(19,12-20)11-13-5-7-14(18)8-6-13;1-9(2,3)17-7(14)4-6(8(15)16)5-10(11,12)13;1-6-2-4-7-5-3-6;3-2(4,5)1(6)7;;;/h12-13,15-22,25,27,31,39H,10-11,14,23-24,26,28-30H2,1-9H3,(H,51,56);9-10,12-19,22,24,28,36,45H,7-8,11,20-21,23,25-27H2,1-6H3,(H,47,51);7-10,12-19,27,34-35H,11,20-26H2,1-6H3,(H,44,49);8-11,18,21H,7,12-17,29H2,1-6H3;4-11,14,19-20H,12-13H2,1-3H3,(H,25,30)(H,28,29);4-11,13H,12H2,1-3H3;5-8H,4,9-12,19H2,1-3H3;6H,4-5H2,1-3H3,(H,15,16);6-7H,2-5H2,1H3;(H,6,7);3*1H4/t31-,39+,47-;28-,36+,42-;27-,35-,42-;18-,21-,27-;14-,20-;;17-;;;;;;/m11000.1....../s1.
What are the key properties of tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid?
tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid has a molecular weight of 4568.91 g/mol, XLogP of 44.99, 58 rotatable bonds, 11 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[2-[(4S)-3-[(2S)-2-aminopropanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[(4-chlorophenyl)methyl]-3-[2-[(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-oxoethyl]piperidine-1-carboxylate;4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]benzaldehyde;(4S)-3-[(2R)-4-[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]-2-methylbutanoyl]-N-[(3R)-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-4-carboxamide;(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid;methane;4-methylpiperidine;2,2,2-trifluoroacetic acid;4,4,4-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid is sourced from PubChem (CID 161095678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).