(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid

C217H263Cl6N33O57S — CID 158188518

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid
SMILESC.C.C.C.C.C.C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)s1)C(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)c1ncc(-c2ccccc2)[nH]1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)c1ncc[nH]1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2ccccc2)co1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncco1
InChIInChI=1S/C40H41Cl2N5O10.C34H37Cl2N5O9.C32H35Cl2N5O8S.C29H33N5O7.C29H32N4O8.C23H29N5O7.C23H28N4O8.7CH4/c1-21(2)35(46-37(53)30(44-22(3)48)16-23-12-14-24(49)15-13-23)40(55)47-20-26(56-25-8-5-4-6-9-25)17-31(47)38(54)45-29(18-33(50)51)36(52)39-43-19-32(57-39)34-27(41)10-7-11-28(34)42;1-17(2)29(40-31(47)24(38-18(3)42)14-19-9-11-20(43)12-10-19)34(49)41-13-5-8-25(41)32(48)39-23(15-27(44)45)30(46)33-37-16-26(50-33)28-21(35)6-4-7-22(28)36;1-15(2)27(39-30(46)23(37-17(4)40)12-18-8-10-19(41)11-9-18)31(47)36-16(3)29(45)38-22(13-25(42)43)28(44)32-35-14-24(48-32)26-20(33)6-5-7-21(26)34;1-17(2)24(34-29(40)41-16-19-10-6-4-7-11-19)28(39)31-18(3)27(38)33-21(14-23(35)36)25(37)26-30-15-22(32-26)20-12-8-5-9-13-20;1-17(2)24(33-29(39)41-15-19-10-6-4-7-11-19)27(38)30-18(3)26(37)31-21(14-23(34)35)25(36)28-32-22(16-40-28)20-12-8-5-9-13-20;1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20;1-13(2)18(27-23(33)35-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-34-22;;;;;;;/h4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);4,6-7,9-12,16-17,23-25,29,43H,5,8,13-15H2,1-3H3,(H,38,42)(H,39,48)(H,40,47)(H,44,45);5-11,14-16,22-23,27,41H,12-13H2,1-4H3,(H,36,47)(H,37,40)(H,38,45)(H,39,46)(H,42,43);4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,30,32)(H,31,39)(H,33,38)(H,34,40)(H,35,36);4-13,16-18,21,24H,14-15H2,1-3H3,(H,30,38)(H,31,37)(H,33,39)(H,34,35);4-10,13-14,16,18H,11-12H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,34)(H,29,30);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29);7*1H4/t26-,29+,30+,31+,35+;23-,24-,25-,29-;16-,22-,23-,27-;18-,21?,24-;18-,21-,24-;14-,16?,18-;14-,16-,18-;;;;;;;/m1000000......./s1
InChIKeyFZLIETKCEGYWCS-XYEYEORZSA-N
MW4490.45 g/mol
LogP23.51
Rot. Bonds95

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid (PubChem CID 158188518) has the molecular formula C217H263Cl6N33O57S and a molecular weight of 4490.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid
PubChem CID158188518
Molecular FormulaC217H263Cl6N33O57S
Molecular Weight4490.45 g/mol
Exact Mass4484.65
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid
SMILESC.C.C.C.C.C.C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)s1)C(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)c1ncc(-c2ccccc2)[nH]1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)c1ncc[nH]1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2ccccc2)co1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncco1
InChIInChI=1S/C40H41Cl2N5O10.C34H37Cl2N5O9.C32H35Cl2N5O8S.C29H33N5O7.C29H32N4O8.C23H29N5O7.C23H28N4O8.7CH4/c1-21(2)35(46-37(53)30(44-22(3)48)16-23-12-14-24(49)15-13-23)40(55)47-20-26(56-25-8-5-4-6-9-25)17-31(47)38(54)45-29(18-33(50)51)36(52)39-43-19-32(57-39)34-27(41)10-7-11-28(34)42;1-17(2)29(40-31(47)24(38-18(3)42)14-19-9-11-20(43)12-10-19)34(49)41-13-5-8-25(41)32(48)39-23(15-27(44)45)30(46)33-37-16-26(50-33)28-21(35)6-4-7-22(28)36;1-15(2)27(39-30(46)23(37-17(4)40)12-18-8-10-19(41)11-9-18)31(47)36-16(3)29(45)38-22(13-25(42)43)28(44)32-35-14-24(48-32)26-20(33)6-5-7-21(26)34;1-17(2)24(34-29(40)41-16-19-10-6-4-7-11-19)28(39)31-18(3)27(38)33-21(14-23(35)36)25(37)26-30-15-22(32-26)20-12-8-5-9-13-20;1-17(2)24(33-29(39)41-15-19-10-6-4-7-11-19)27(38)30-18(3)26(37)31-21(14-23(34)35)25(36)28-32-22(16-40-28)20-12-8-5-9-13-20;1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20;1-13(2)18(27-23(33)35-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-34-22;;;;;;;/h4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);4,6-7,9-12,16-17,23-25,29,43H,5,8,13-15H2,1-3H3,(H,38,42)(H,39,48)(H,40,47)(H,44,45);5-11,14-16,22-23,27,41H,12-13H2,1-4H3,(H,36,47)(H,37,40)(H,38,45)(H,39,46)(H,42,43);4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,30,32)(H,31,39)(H,33,38)(H,34,40)(H,35,36);4-13,16-18,21,24H,14-15H2,1-3H3,(H,30,38)(H,31,37)(H,33,39)(H,34,35);4-10,13-14,16,18H,11-12H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,34)(H,29,30);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29);7*1H4/t26-,29+,30+,31+,35+;23-,24-,25-,29-;16-,22-,23-,27-;18-,21?,24-;18-,21-,24-;14-,16?,18-;14-,16-,18-;;;;;;;/m1000000......./s1
InChIKeyFZLIETKCEGYWCS-XYEYEORZSA-N
XLogP23.51
TPSA1342.62 Ų
H-Bond Donors34
H-Bond Acceptors58
Rotatable Bonds95
Heavy Atoms314
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004490.45
LogP ≤ 523.51
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1058

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid (CID 158188518) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid is C.C.C.C.C.C.C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1)C(C)C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)s1)C(C)C.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)c1ncc(-c2ccccc2)[nH]1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)c1ncc[nH]1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1nc(-c2ccccc2)co1.CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1ncco1.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid?
The InChIKey is FZLIETKCEGYWCS-XYEYEORZSA-N. The full InChI is InChI=1S/C40H41Cl2N5O10.C34H37Cl2N5O9.C32H35Cl2N5O8S.C29H33N5O7.C29H32N4O8.C23H29N5O7.C23H28N4O8.7CH4/c1-21(2)35(46-37(53)30(44-22(3)48)16-23-12-14-24(49)15-13-23)40(55)47-20-26(56-25-8-5-4-6-9-25)17-31(47)38(54)45-29(18-33(50)51)36(52)39-43-19-32(57-39)34-27(41)10-7-11-28(34)42;1-17(2)29(40-31(47)24(38-18(3)42)14-19-9-11-20(43)12-10-19)34(49)41-13-5-8-25(41)32(48)39-23(15-27(44)45)30(46)33-37-16-26(50-33)28-21(35)6-4-7-22(28)36;1-15(2)27(39-30(46)23(37-17(4)40)12-18-8-10-19(41)11-9-18)31(47)36-16(3)29(45)38-22(13-25(42)43)28(44)32-35-14-24(48-32)26-20(33)6-5-7-21(26)34;1-17(2)24(34-29(40)41-16-19-10-6-4-7-11-19)28(39)31-18(3)27(38)33-21(14-23(35)36)25(37)26-30-15-22(32-26)20-12-8-5-9-13-20;1-17(2)24(33-29(39)41-15-19-10-6-4-7-11-19)27(38)30-18(3)26(37)31-21(14-23(34)35)25(36)28-32-22(16-40-28)20-12-8-5-9-13-20;1-13(2)18(28-23(34)35-12-15-7-5-4-6-8-15)22(33)26-14(3)21(32)27-16(11-17(29)30)19(31)20-24-9-10-25-20;1-13(2)18(27-23(33)35-12-15-7-5-4-6-8-15)21(32)25-14(3)20(31)26-16(11-17(28)29)19(30)22-24-9-10-34-22;;;;;;;/h4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);4,6-7,9-12,16-17,23-25,29,43H,5,8,13-15H2,1-3H3,(H,38,42)(H,39,48)(H,40,47)(H,44,45);5-11,14-16,22-23,27,41H,12-13H2,1-4H3,(H,36,47)(H,37,40)(H,38,45)(H,39,46)(H,42,43);4-13,15,17-18,21,24H,14,16H2,1-3H3,(H,30,32)(H,31,39)(H,33,38)(H,34,40)(H,35,36);4-13,16-18,21,24H,14-15H2,1-3H3,(H,30,38)(H,31,37)(H,33,39)(H,34,35);4-10,13-14,16,18H,11-12H2,1-3H3,(H,24,25)(H,26,33)(H,27,32)(H,28,34)(H,29,30);4-10,13-14,16,18H,11-12H2,1-3H3,(H,25,32)(H,26,31)(H,27,33)(H,28,29);7*1H4/t26-,29+,30+,31+,35+;23-,24-,25-,29-;16-,22-,23-,27-;18-,21?,24-;18-,21-,24-;14-,16?,18-;14-,16-,18-;;;;;;;/m1000000......./s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid has a molecular weight of 4490.45 g/mol, XLogP of 23.51, 95 rotatable bonds, 34 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-thiazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;4-(1H-imidazol-2-yl)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxobutanoic acid;methane;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-(1,3-oxazol-2-yl)-4-oxobutanoic acid;3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(5-phenyl-1H-imidazol-2-yl)butanoic acid;(3S)-3-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]-4-oxo-4-(4-phenyl-1,3-oxazol-2-yl)butanoic acid is sourced from PubChem (CID 158188518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).