Triptorelin acetate

The Triptorelin acetate, with the CAS registry number 140194-24-7, is also known as 5-Oxo-L-prolyl-L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycinamide. It belongs to the product categories of Chiral Reagents; Intermediates & Fine Chemicals; Peptides; Pharmaceuticals. This chemical's molecular formula is C₆₄H₈₂N₁₈O₁₃·C₂H₄O₂ and molecular weight is 1371.52. What's more, its IUPAC name is called Acetic acid; N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Physical properties about Triptorelin acetate are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1.00; (3)ACD/BCF (pH 7.4): 1.00; (4)ACD/KOC (pH 5.5): 1.00; (5)ACD/KOC (pH 7.4): 1.00; (6)#H bond acceptors: 31; (7)#H bond donors: 20; (8)#Freely Rotating Bonds: 35; (9)Polar Surface Area: 288.39 Å²; (10)Index of Refraction: 1.723; (11)Molar Refractivity: 340.29 cm³; (12)Molar Volume: 858.4 cm³; (13)Polarizability: 134.9×10^-24cm³; (14)Surface Tension: 69.4 dyne/cm; (15)Density: 1.52 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)CNC(=O)[C@H]8N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)Cc2ncnc2)Cc4c3ccccc3nc4)CO)Cc5ccc(O)cc5)Cc7c6ccccc6nc7)CC(C)C)CCCNC(=[N@H])N)CCC8
(2) InChI: InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
(3) InChIKey: VXKHXGOKWPXYNA-PGBVPBMZSA-N