U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C79H129N25O22
Molecular Weight 1781.0239
Optical Activity UNSPECIFIED
Defined Stereocenters 16 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [TAPDERIMOTIDE]

SMILES

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI

InChIKey=XSYOYMGIWRDJPN-BCAZZCMPSA-N
InChI=1S/C79H129N25O22/c1-39(2)36-50(96-71(120)60(41(5)6)100-68(117)51(37-44-18-10-9-11-19-44)97-72(121)61(43(8)105)101-63(112)45(80)20-12-30-88-77(82)83)67(116)93-47(22-14-32-90-79(86)87)66(115)99-59(40(3)4)70(119)94-46(21-13-31-89-78(84)85)64(113)91-42(7)62(111)92-48(26-28-56(81)106)65(114)98-52(38-58(109)110)73(122)103-34-16-24-54(103)75(124)104-35-17-25-55(104)74(123)102-33-15-23-53(102)69(118)95-49(76(125)126)27-29-57(107)108/h9-11,18-19,39-43,45-55,59-61,105H,12-17,20-38,80H2,1-8H3,(H2,81,106)(H,91,113)(H,92,111)(H,93,116)(H,94,119)(H,95,118)(H,96,120)(H,97,121)(H,98,114)(H,99,115)(H,100,117)(H,101,112)(H,107,108)(H,109,110)(H,125,126)(H4,82,83,88)(H4,84,85,89)(H4,86,87,90)/t42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-/m0/s1

HIDE SMILES / InChI

Approval Year