(BUTYRYL1,TYR(ME)2)-1-CARBAOXYTOCIN TRIFLUOROACETATE SALT

The IUPAC name of 1-Carbaoxytocin,1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI) is N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide. With the CAS registry number 37025-55-1 and EINECS 253-312-6, it is also named as Carbetocin. The product's categories are Peptide; Vasopressin and Oxytocin Receptor. Additionally, this chemical should be stored at the temperature of -15°C.

The other characteristics of 1-Carbaoxytocin,1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI) can be summarized as: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 23; (7)#H bond donors: 13; (8)#Freely Rotating Bonds: 18; (9)Polar Surface Area: 387.81 Å²; (10)Index of Refraction: 1.533; (11)Molar Refractivity: 251.79 cm³; (12)Molar Volume: 811.2 cm³; (13)Polarizability: 99.82×10^-24 cm³; (14)Surface Tension: 47.5 dyne/cm; (15)Enthalpy of Vaporization: 228.53 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C; (17)Rotatable Bond Count: 18; (18)Tautomer Count: 1001; (19)Exact Mass: 987.484787; (20)MonoIsotopic Mass: 987.484787; (21)Topological Polar Surface Area: 388; (22)Heavy Atom Count: 69; (23)Complexity: 1850.

Uses of 1-Carbaoxytocin,1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI): It is an obstetric drug which is used to control postpartum hemorrhage, bleeding after giving birth. And it is available in Canada and the United Kingdom, but not in the United States.

People can use the following data to convert to the molecule structure.
1. Smiles:N1([C@H](C(N[C@H](C(NCC(N)=O)=O)CC(C)C)=O)CCC1)C([C@H]1NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N(C(CCCSC1)=O)C)Cc1ccc(O)cc1)=O)[C@H](CC)C)=O)CCC(N)=O)=O)CC(N)=O)=O)=O
2. InChI:InChI=1/C45H69N11O12S/c1-6-25(4)38-44(67)50-28(15-16-34(46)58)40(63)51-30(21-35(47)59)41(64)53-31(23-69-18-8-10-37(61)55(5)33(43(66)54-38)20-26-11-13-27(57)14-12-26)45(68)56-17-7-9-32(56)42(65)52-29(19-24(2)3)39(62)49-22-36(48)60/h11-14,24-25,28-33,38,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,63)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1