44201535 -OEChem-05042403422D 90 91 0 1 0 0 0 0 0999 V2000 12.3923 -0.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 3.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 0.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 0.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -1.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1962 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -1.4330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 0.5670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6603 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 1.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -2.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 3.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1244 2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 4.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4904 2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -4.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -0.8130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5947 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7976 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -1.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -3.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -2.3253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 0.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2617 -0.4581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0463 2.1496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6477 1.4593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5229 -0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 0.6496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -0.0407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5422 -0.0156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 0.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1664 3.5300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 4.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5464 4.6039 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0273 4.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1804 4.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9534 4.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9534 2.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8004 2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0273 3.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9904 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 -5.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8564 -0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3933 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.3770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 6 0 0 0 1 21 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 21 2 0 0 0 0 6 26 2 0 0 0 0 7 28 1 0 0 0 0 7 89 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 1 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 45 1 0 0 0 0 11 17 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 13 25 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 18 1 6 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 18 26 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 29 2 0 0 0 0 19 30 1 0 0 0 0 20 34 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 22 27 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 39 2 0 0 0 0 25 63 1 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 36 2 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 43 2 0 0 0 0 34 77 1 0 0 0 0 35 40 2 0 0 0 0 35 78 1 0 0 0 0 36 40 1 0 0 0 0 36 79 1 0 0 0 0 37 41 1 0 0 0 0 37 80 1 0 0 0 0 38 42 2 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 40 84 1 0 0 0 0 41 44 2 0 0 0 0 41 85 1 0 0 0 0 42 44 1 0 0 0 0 42 86 1 0 0 0 0 43 87 1 0 0 0 0 43 88 1 0 0 0 0 44 90 1 0 0 0 0 M END > 44201535 > 1 > 932 > 7 > 2 > 21 > AAADcfB/OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADVThmAYyCIPABgCIAiHSGACCAAAgAAAIiIEIDIgKNjKAsRmHMAhk1gGYqAffwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > O1-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxo-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] O4-tert-butyl (2S)-2-allylbutanedioate > (2S)-2-prop-2-enylbutanedioic acid O4-tert-butyl ester O1-[(1R)-2-[[(2S)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxoethyl]-1-oxopent-4-enyl]amino]-1-phenylethyl] ester > 1-O-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate > 1-O-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate > O4-tert-butyl O1-[(1R)-2-[[(2S)-2-[2-[2-hydroxyethyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] (2S)-2-prop-2-enylbutanedioate > (2S)-2-allylsuccinic acid O1-[(1R)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-keto-ethyl]pent-4-enoyl]amino]-1-phenyl-ethyl] ester O4-tert-butyl ester > InChI=1S/C35H46N2O7/c1-6-14-28(22-31(39)37(20-21-38)25-26-16-10-8-11-17-26)33(41)36-24-30(27-18-12-9-13-19-27)43-34(42)29(15-7-2)23-32(40)44-35(3,4)5/h6-13,16-19,28-30,38H,1-2,14-15,20-25H2,3-5H3,(H,36,41)/t28-,29-,30-/m0/s1 > WJQATXBGLUEQFK-DTXPUJKBSA-N > 4.2 > 606.33050181 > C35H46N2O7 > 606.7 > CC(C)(C)OC(=O)CC(CC=C)C(=O)OC(CNC(=O)C(CC=C)CC(=O)N(CCO)CC1=CC=CC=C1)C2=CC=CC=C2 > CC(C)(C)OC(=O)C[C@H](CC=C)C(=O)O[C@@H](CNC(=O)[C@@H](CC=C)CC(=O)N(CCO)CC1=CC=CC=C1)C2=CC=CC=C2 > 122 > 606.33050181 > 0 > 44 > 3 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 12 1 6 10 11 5 14 18 6 19 29 8 19 30 8 27 37 8 27 38 8 29 35 8 30 36 8 35 40 8 36 40 8 37 41 8 38 42 8 41 44 8 42 44 8 $$$$