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

Details

Stereochemistry ABSOLUTE
Molecular Formula C65H101N19O22
Molecular Weight 1500.6115
Optical Activity UNSPECIFIED
Defined Stereocenters 14 / 14
E/Z Centers 0
Charge 0

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

SMILES

CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(O)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CN=CN3)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(O)=O

InChI

InChIKey=PAVULCXCHYUXAY-NTUCKVCISA-N
InChI=1S/C65H101N19O22/c1-10-33(6)52(74-36(9)88)61(101)70-25-48(89)75-39(17-31(2)3)56(96)78-41(20-38-23-67-30-72-38)57(97)79-43(21-51(92)93)64(104)84-16-12-14-47(84)60(100)81-44(27-85)58(98)77-40(19-37-22-66-29-71-37)55(95)69-26-50(91)82-53(35(8)87)62(102)80-42(18-32(4)5)63(103)83-15-11-13-46(83)59(99)73-34(7)54(94)68-24-49(90)76-45(28-86)65(105)106/h22-23,29-35,39-47,52-53,85-87H,10-21,24-28H2,1-9H3,(H,66,71)(H,67,72)(H,68,94)(H,69,95)(H,70,101)(H,73,99)(H,74,88)(H,75,89)(H,76,90)(H,77,98)(H,78,96)(H,79,97)(H,80,102)(H,81,100)(H,82,91)(H,92,93)(H,105,106)/t33-,34-,35+,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-,53-/m0/s1

HIDE SMILES / InChI

Approval Year