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

Details

Stereochemistry ABSOLUTE
Molecular Formula C83H104ClN19O17
Molecular Weight 1675.284
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Degarelix-N6-ureido-lysine

SMILES

CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=C(NC(N)=O)C=C1)NC(=O)[C@H](CC2=CC=C(NC(=O)[C@@H]3CC(=O)NC(=O)N3)C=C2)NC(=O)[C@H](CO)NC(=O)[C@@H](CC4=CC=CN=C4)NC(=O)[C@@H](CC5=CC=C(Cl)C=C5)NC(=O)[C@@H](CC6=CC=C7C=CC=CC7=C6)NC(C)=O)C(=O)N[C@@H](CCCCN(C(C)C)C(N)=O)C(=O)N8CCC[C@H]8C(=O)N[C@H](C)C(N)=O

InChI

InChIKey=KRNKIFUJNGBXTP-XYAYPHGZSA-N
InChI=1S/C83H104ClN19O17/c1-45(2)35-60(72(109)93-59(16-9-10-33-102(46(3)4)82(87)119)80(117)103-34-12-17-68(103)79(116)89-47(5)70(85)107)94-74(111)63(38-51-23-30-58(31-24-51)92-81(86)118)96-76(113)64(39-50-21-28-57(29-22-50)91-71(108)66-42-69(106)101-83(120)100-66)98-78(115)67(44-104)99-77(114)65(41-53-13-11-32-88-43-53)97-75(112)62(37-49-19-26-56(84)27-20-49)95-73(110)61(90-48(6)105)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,104H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,85,107)(H2,87,119)(H,89,116)(H,90,105)(H,91,108)(H,93,109)(H,94,111)(H,95,110)(H,96,113)(H,97,112)(H,98,115)(H,99,114)(H3,86,92,118)(H2,100,101,106,120)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
Degarelix-N6-ureido-lysine
Common Name English
Code System Code Type Description
CAS
2648486-38-6
Created by admin on Sat Dec 16 19:34:49 GMT 2023 , Edited by admin on Sat Dec 16 19:34:49 GMT 2023
PRIMARY
PUBCHEM
167713276
Created by admin on Sat Dec 16 19:34:49 GMT 2023 , Edited by admin on Sat Dec 16 19:34:49 GMT 2023
PRIMARY
FDA UNII
AA257M99XZ
Created by admin on Sat Dec 16 19:34:49 GMT 2023 , Edited by admin on Sat Dec 16 19:34:49 GMT 2023
PRIMARY