Question 1

What is the IUPAC name of bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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?

Accepted Answer

The IUPAC name of bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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 161322557) is bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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.

Question 2

What is the SMILES notation for bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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?

Accepted Answer

The canonical SMILES for bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(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)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)s1)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(=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(=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(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.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1.

Question 3

What is the InChIKey of bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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?

Accepted Answer

The InChIKey is VKIJVSLBYKVRJD-QHGGWEGYSA-N. The full InChI is InChI=1S/C40H41Cl2N5O10.C40H41Cl2N5O9S.C39H43N5O11.C34H37Cl2N5O9.2C32H35Cl2N5O8S.C31H29Cl2N5O6.C31H32Cl2N4O8.C29H32N4O8.C23H29N5O7.C23H28N4O8.4CH4/c2*1-21(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;1-21(2)33(43-36(50)29(40-22(3)45)17-23-13-15-24(46)16-14-23)39(52)44-20-26(54-25-9-6-5-7-10-25)18-30(44)37(51)41-28(19-32(47)48)34(49)38-42-27-11-8-12-31(53-4)35(27)55-38;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;2*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;32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33;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;;;;/h2*4-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);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);2*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);1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40);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);4*1H4/t2*26-,29+,30+,31+,35+;26-,28+,29+,30+,33+;23-,24-,25-,29?;2*16-,22-,23-,27-;22-,23-;19-,22+,23+,27+;18-,21-,24-;14-,16?,18-;14-,16-,18-;;;;/m11100001000..../s1.

Question 4

What are the key properties of bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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?

Accepted Answer

bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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 7493.94 g/mol, XLogP of 38.80, 153 rotatable bonds, 51 hydrogen bond donors, and 96 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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 161322557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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	161322557
Molecular Formula	C358H398Cl14N52O92S3
Molecular Weight	7493.94 g/mol
Exact Mass	7482.29
IUPAC Name	bis((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,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-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-(7-methoxy-1,3-benzoxazol-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;(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-phenoxypyrrolidine-2-carbonyl]amino]-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxobutanoic acid;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-oxo-3-[[(2S)-1-[5-(3-phenylpropyl)-1H-imidazole-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoic 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;(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
SMILES	C.C.C.C.CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(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)N1C[C@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2c(Cl)cccc2Cl)s1)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(=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(=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(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.COc1cccc2nc(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4ccccc4)CN3C(=O)[C@@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)C(C)C)oc12.O=C(O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1ncc(CCCc2ccccc2)[nH]1)C(=O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChI	InChI=1S/C40H41Cl2N5O10.C40H41Cl2N5O9S.C39H43N5O11.C34H37Cl2N5O9.2C32H35Cl2N5O8S.C31H29Cl2N5O6.C31H32Cl2N4O8.C29H32N4O8.C23H29N5O7.C23H28N4O8.4CH4/c21-21(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;1-21(2)33(43-36(50)29(40-22(3)45)17-23-13-15-24(46)16-14-23)39(52)44-20-26(54-25-9-6-5-7-10-25)18-30(44)37(51)41-28(19-32(47)48)34(49)38-42-27-11-8-12-31(53-4)35(27)55-38;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;21-15(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;32-20-11-5-12-21(33)26(20)24-17-35-30(44-24)27(41)22(15-25(39)40)37-29(42)23-13-6-14-38(23)31(43)28-34-16-19(36-28)10-4-9-18-7-2-1-3-8-18;1-16(2)27(35-17(3)38)31(43)37-15-19(44-18-8-5-4-6-9-18)12-23(37)29(42)36-22(13-25(39)40)28(41)30-34-14-24(45-30)26-20(32)10-7-11-21(26)33;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;;;;/h24-15,19,21,26,29-31,35,49H,16-18,20H2,1-3H3,(H,44,48)(H,45,54)(H,46,53)(H,50,51);5-16,21,26,28-30,33,46H,17-20H2,1-4H3,(H,40,45)(H,41,51)(H,43,50)(H,47,48);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);25-11,14-16,22-23,27,41H,12-13H2,1-4H3,(H,36,47)(H,37,40)(H,38,45)(H,39,46)(H,42,43);1-3,5,7-8,11-12,16-17,22-23H,4,6,9-10,13-15H2,(H,34,36)(H,37,42)(H,39,40);4-11,14,16,19,22-23,27H,12-13,15H2,1-3H3,(H,35,38)(H,36,42)(H,39,40);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);41H4/t226-,29+,30+,31+,35+;26-,28+,29+,30+,33+;23-,24-,25-,29?;2*16-,22-,23-,27-;22-,23-;19-,22+,23+,27+;18-,21-,24-;14-,16?,18-;14-,16-,18-;;;;/m11100001000..../s1
InChIKey	VKIJVSLBYKVRJD-QHGGWEGYSA-N
XLogP	38.80
TPSA	2124.59 Å²
H-Bond Donors	51
H-Bond Acceptors	96
Rotatable Bonds	153
Heavy Atoms	519
Complexity	—

Rule	Value
MW ≤ 500	7493.94
LogP ≤ 5	38.80
H-Bond Donors ≤ 5	51
H-Bond Acceptors ≤ 10	96

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions