PRAZARELIX

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 68HX54O1VL

Structure

InChI Key PYYCUOLYHUDPHX-SURDQYEBSA-N
Smiles CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N(C(=O)[C@@H](N)Cc3ccc(Nc4n[nH]c(N)n4)cc3)C(=O)[C@@](CC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(C)=O)(N(C(=O)[C@H](CO)NC(=O)[C@H](N)Cc7cccnc7)C(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(C)C)C(=O)[C@H](N)Cc9ccc(Cl)cc9
InChI
InChI=1S/C80H102ClN23O12/c1-44(2)34-63(94-68(109)58(84)37-48-20-27-55(28-21-48)92-78-96-76(87)98-100-78)72(113)103(70(111)60(86)38-49-22-29-56(30-23-49)93-79-97-77(88)99-101-79)75(116)80(67(108)57(83)36-47-18-25-54(81)26-19-47,41-66(107)62(91-46(5)106)40-50-17-24-52-13-6-7-14-53(52)35-50)104(73(114)64(43-105)95-69(110)59(85)39-51-12-10-32-89-42-51)74(115)65-16-11-33-102(65)71(112)61(90-45(3)4)15-8-9-31-82/h6-7,10,12-14,17-30,32,35,42,44-45,57-65,90,105H,8-9,11,15-16,31,33-34,36-41,43,82-86H2,1-5H3,(H,91,106)(H,94,109)(H,95,110)(H4,87,92,96,98,100)(H4,88,93,97,99,101)/t57-,58-,59-,60+,61+,62-,63+,64+,65+,80+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C80H102Cl1N23O12
Molecular Weight 1611.78
AlogP 4.28
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 40.0
Polar Surface Area 580.0
Heavy Atoms 116.0

Cross References

Resources Reference
CAS NUMBER 134457-28-6
NORMAN SUSDAT
FDA SRS 68HX54O1VL
CONTENTS