TERLIPRESSIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7Z5X49W53P
EPA CompTox DTXSID7048952

Structure

InChI Key BENFXAYNYRLAIU-QSVFAHTRSA-N
Smiles NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
InChI
InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C52H74N16O15S2
Molecular Weight 1226.5
AlogP 4.57
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 19.0
Number of Rotational Bond 25.0
Polar Surface Area 550.72
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 14636-12-5
NORMAN SUSDAT
FDA SRS 7Z5X49W53P
PubChem 72081
ChemSpider 65067.0
CONTENTS