TIPLIMOTIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6VN101530Y

Structure

InChI Key NITUEMISTORFON-OOMTWUQISA-N
Smiles CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H](C)N)C(C)C)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)O)C(=O)N5CCC[C@H]5C(O)=O
InChI
InChI=1S/C87H142N24O21/c1-15-47(10)67(82(127)105-66(46(8)9)81(126)108-69(51(14)113)84(129)110-35-23-29-60(110)77(122)97-54(28-21-33-94-87(91)92)72(117)107-68(50(13)112)85(130)111-36-24-31-62(111)86(131)132)106-76(121)59(40-63(90)114)99-71(116)49(12)96-73(118)57(38-52-25-17-16-18-26-52)101-74(119)56(37-43(2)3)100-75(120)58(39-53-41-93-42-95-53)102-79(124)64(44(4)5)104-80(125)65(45(6)7)103-78(123)61-30-22-34-109(61)83(128)55(27-19-20-32-88)98-70(115)48(11)89/h16-18,25-26,41-51,54-62,64-69,112-113H,15,19-24,27-40,88-89H2,1-14H3,(H2,90,114)(H,93,95)(H,96,118)(H,97,122)(H,98,115)(H,99,116)(H,100,120)(H,101,119)(H,102,124)(H,103,123)(H,104,125)(H,105,127)(H,106,121)(H,107,117)(H,108,126)(H,131,132)(H4,91,92,94)/t47?,48-,49+,50?,51?,54+,55+,56+,57+,58+,59+,60+,61+,62+,64+,65+,66+,67+,68+,69+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C87H142N24O21
Molecular Weight 1859.08
AlogP 6.99
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 24.0
Number of Rotational Bond 53.0
Polar Surface Area 749.06
Heavy Atoms 132.0

Cross References

Resources Reference
CAS NUMBER 178823-49-9
NORMAN SUSDAT
FDA SRS 6VN101530Y
CONTENTS