[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde

C211H267Br6F3N38O24S2 — CID 167539376

IUPAC[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CN2CCN(CCN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)CC2)C(C)(C)C)C1.CC(C)(C)OC(=O)CBr.COCCN1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCN(CC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCN(CC(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCNCC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1Nc1ccc(-n2ccnc2)c(Br)c1.O=CC(F)(F)F
InChIInChI=1S/C54H65BrN10O6S.C33H41BrN6O3.C29H33BrN6O3.C27H31BrN6O.C25H34N4O4S.C21H19BrN4O.C12H24N2O3.C6H11BrO2.C2HF3O.2CH4/c1-33-10-11-41(49-35(3)60-71-37(49)5)26-46(33)64(42-16-17-45(44(55)27-42)63-19-18-56-31-63)25-24-61-20-22-62(23-21-61)30-48(67)59-51(54(7,8)9)53(69)65-29-43(70-38(6)66)28-47(65)52(68)58-34(2)39-12-14-40(15-13-39)50-36(4)57-32-72-50;1-23-7-8-26(32-24(2)36-43-25(32)3)19-30(23)40(27-9-10-29(28(34)20-27)39-12-11-35-22-39)18-17-37-13-15-38(16-14-37)21-31(41)42-33(4,5)6;1-20-4-5-23(29-21(2)32-39-22(29)3)16-27(20)36(15-14-33-10-12-34(13-11-33)18-28(37)38)24-6-7-26(25(30)17-24)35-9-8-31-19-35;1-19-4-5-22(27-20(2)31-35-21(27)3)16-26(19)34(15-14-32-11-8-29-9-12-32)23-6-7-25(24(28)17-23)33-13-10-30-18-33;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6;1-13-4-5-16(21-14(2)25-27-15(21)3)10-19(13)24-17-6-7-20(18(22)11-17)26-9-8-23-12-26;1-12(2,3)17-11(15)14-7-5-13(6-8-14)9-10-16-4;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;;/h10-19,26-27,31-32,34,43,47,51H,20-25,28-30H2,1-9H3,(H,58,68)(H,59,67);7-12,19-20,22H,13-18,21H2,1-6H3;4-9,16-17,19H,10-15,18H2,1-3H3,(H,37,38);4-7,10,13,16-18,29H,8-9,11-12,14-15H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-12,24H,1-3H3;5-10H2,1-4H3;4H2,1-3H3;1H;2*1H4/t34-,43+,47-,51+;;;;14-,19+,20-,22+;;;;;;/m0...0....../s1
InChIKeyAYWFCWDJVBLALX-OGLFJBBQSA-N
MW4320.25 g/mol
LogP39.06
Rot. Bonds55

About [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde

[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 167539376) has the molecular formula C211H267Br6F3N38O24S2 and a molecular weight of 4320.25 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
PubChem CID167539376
Molecular FormulaC211H267Br6F3N38O24S2
Molecular Weight4320.25 g/mol
Exact Mass4311.53
IUPAC Name[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CN2CCN(CCN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)CC2)C(C)(C)C)C1.CC(C)(C)OC(=O)CBr.COCCN1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCN(CC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCN(CC(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCNCC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1Nc1ccc(-n2ccnc2)c(Br)c1.O=CC(F)(F)F
InChIInChI=1S/C54H65BrN10O6S.C33H41BrN6O3.C29H33BrN6O3.C27H31BrN6O.C25H34N4O4S.C21H19BrN4O.C12H24N2O3.C6H11BrO2.C2HF3O.2CH4/c1-33-10-11-41(49-35(3)60-71-37(49)5)26-46(33)64(42-16-17-45(44(55)27-42)63-19-18-56-31-63)25-24-61-20-22-62(23-21-61)30-48(67)59-51(54(7,8)9)53(69)65-29-43(70-38(6)66)28-47(65)52(68)58-34(2)39-12-14-40(15-13-39)50-36(4)57-32-72-50;1-23-7-8-26(32-24(2)36-43-25(32)3)19-30(23)40(27-9-10-29(28(34)20-27)39-12-11-35-22-39)18-17-37-13-15-38(16-14-37)21-31(41)42-33(4,5)6;1-20-4-5-23(29-21(2)32-39-22(29)3)16-27(20)36(15-14-33-10-12-34(13-11-33)18-28(37)38)24-6-7-26(25(30)17-24)35-9-8-31-19-35;1-19-4-5-22(27-20(2)31-35-21(27)3)16-26(19)34(15-14-32-11-8-29-9-12-32)23-6-7-25(24(28)17-23)33-13-10-30-18-33;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6;1-13-4-5-16(21-14(2)25-27-15(21)3)10-19(13)24-17-6-7-20(18(22)11-17)26-9-8-23-12-26;1-12(2,3)17-11(15)14-7-5-13(6-8-14)9-10-16-4;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;;/h10-19,26-27,31-32,34,43,47,51H,20-25,28-30H2,1-9H3,(H,58,68)(H,59,67);7-12,19-20,22H,13-18,21H2,1-6H3;4-9,16-17,19H,10-15,18H2,1-3H3,(H,37,38);4-7,10,13,16-18,29H,8-9,11-12,14-15H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-12,24H,1-3H3;5-10H2,1-4H3;4H2,1-3H3;1H;2*1H4/t34-,43+,47-,51+;;;;14-,19+,20-,22+;;;;;;/m0...0....../s1
InChIKeyAYWFCWDJVBLALX-OGLFJBBQSA-N
XLogP39.06
TPSA660.25 Ų
H-Bond Donors7
H-Bond Acceptors57
Rotatable Bonds55
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004320.25
LogP ≤ 539.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1057

Analyze [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde (CID 167539376) is [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde is C.C.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.CC(=O)O[C@@H]1C[C@@H](C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)N(C(=O)[C@@H](NC(=O)CN2CCN(CCN(c3ccc(-n4ccnc4)c(Br)c3)c3cc(-c4c(C)noc4C)ccc3C)CC2)C(C)(C)C)C1.CC(C)(C)OC(=O)CBr.COCCN1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCN(CC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCN(CC(=O)OC(C)(C)C)CC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1N(CCN1CCNCC1)c1ccc(-n2ccnc2)c(Br)c1.Cc1ccc(-c2c(C)noc2C)cc1Nc1ccc(-n2ccnc2)c(Br)c1.O=CC(F)(F)F.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is AYWFCWDJVBLALX-OGLFJBBQSA-N. The full InChI is InChI=1S/C54H65BrN10O6S.C33H41BrN6O3.C29H33BrN6O3.C27H31BrN6O.C25H34N4O4S.C21H19BrN4O.C12H24N2O3.C6H11BrO2.C2HF3O.2CH4/c1-33-10-11-41(49-35(3)60-71-37(49)5)26-46(33)64(42-16-17-45(44(55)27-42)63-19-18-56-31-63)25-24-61-20-22-62(23-21-61)30-48(67)59-51(54(7,8)9)53(69)65-29-43(70-38(6)66)28-47(65)52(68)58-34(2)39-12-14-40(15-13-39)50-36(4)57-32-72-50;1-23-7-8-26(32-24(2)36-43-25(32)3)19-30(23)40(27-9-10-29(28(34)20-27)39-12-11-35-22-39)18-17-37-13-15-38(16-14-37)21-31(41)42-33(4,5)6;1-20-4-5-23(29-21(2)32-39-22(29)3)16-27(20)36(15-14-33-10-12-34(13-11-33)18-28(37)38)24-6-7-26(25(30)17-24)35-9-8-31-19-35;1-19-4-5-22(27-20(2)31-35-21(27)3)16-26(19)34(15-14-32-11-8-29-9-12-32)23-6-7-25(24(28)17-23)33-13-10-30-18-33;1-14(17-7-9-18(10-8-17)21-15(2)27-13-34-21)28-23(31)20-11-19(33-16(3)30)12-29(20)24(32)22(26)25(4,5)6;1-13-4-5-16(21-14(2)25-27-15(21)3)10-19(13)24-17-6-7-20(18(22)11-17)26-9-8-23-12-26;1-12(2,3)17-11(15)14-7-5-13(6-8-14)9-10-16-4;1-6(2,3)9-5(8)4-7;3-2(4,5)1-6;;/h10-19,26-27,31-32,34,43,47,51H,20-25,28-30H2,1-9H3,(H,58,68)(H,59,67);7-12,19-20,22H,13-18,21H2,1-6H3;4-9,16-17,19H,10-15,18H2,1-3H3,(H,37,38);4-7,10,13,16-18,29H,8-9,11-12,14-15H2,1-3H3;7-10,13-14,19-20,22H,11-12,26H2,1-6H3,(H,28,31);4-12,24H,1-3H3;5-10H2,1-4H3;4H2,1-3H3;1H;2*1H4/t34-,43+,47-,51+;;;;14-,19+,20-,22+;;;;;;/m0...0....../s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde?
[(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 4320.25 g/mol, XLogP of 39.06, 55 rotatable bonds, 7 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetic acid;[(3R,5S)-1-[(2S)-2-[[2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-5-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl] acetate;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylaniline;N-(3-bromo-4-imidazol-1-ylphenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(2-piperazin-1-ylethyl)aniline;tert-butyl 2-bromoacetate;tert-butyl 2-[4-[2-(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)ethyl]piperazin-1-yl]acetate;tert-butyl 4-(2-methoxyethyl)piperazine-1-carboxylate;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167539376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).