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Triptorelin Impurity 1

CAT: 1299-RM-T182801-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T182801-04Size:100 mg
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CAS Number
321709-37-9
Synonyms
(S) -1- ((3S,6S,9S,12S,15R,18R,21S) -3- ((1H-imidazol-5-yl) methyl) -6,15-bis ((1H-indol-3-yl) methyl) -21- (3-guanidinopropyl) -12- (4-hydroxybenzyl) -9- (hydroxymethyl) -18-isobutyl-1,4,7,10,13,16,19-heptaoxo-1- ((S) -5-oxopyrrolidin-2-yl) -2,5,8,11,14,17,20-heptaazadoco
Molecular Formula
C64H82N18O13
Molecular Weight
1311.45
Target Alternative Name
Triptorelin
Product Name Synonym
(S) -1- ((3S,6S,9S,12S,15R,18R,21S) -3- ((1H-imidazol-5-yl) methyl) -6,15-bis ((1H-indol-3-yl) methyl) -21- (3-guanidinopropyl) -12- (4-hydroxybenzyl) -9- (hydroxymethyl) -18-isobutyl-1,4,7,10,13,16,19-heptaoxo-1- ((S) -5-oxopyrrolidin-2-yl) -2,5,8,11,14,17,20-heptaazadoco

Chemical Information

(D-Trp6,D-Leu7)-LHRH Trifluoroacetate
CAS Number321709-37-9
PubChem CID145707498
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-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;2,2,2-trifluoroacetic acid
Molecular FormulaC66H83F3N18O15
Molecular Weight1425.5
Topological Polar Surface Area528
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count33
Heavy Atom Count102
Formal Charge0
Complexity2800
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C64H82N18O13.C2HF3O2/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;3-2(4,5)1(6)7/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);(H,6,7)/t44-,45-,46+,47-,48+,49-,50-,51-,52-;/m0./s1
InChIKey
KHNZXCLOURPVAS-GYFTVHSOSA-N
Chemical Structure
2D Structure
2D structure of (D-Trp6,D-Leu7)-LHRH Trifluoroacetate
CAS: 321709-37-9
CID: 145707498
Formula: C66H83F3N18O15
MW: 1425.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1425.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count20
Rotatable Bond Count33
Exact Mass1424.62373850
Monoisotopic Mass1424.62373850
Topological Polar Surface Area528 Ų
Heavy Atom Count102
Formal Charge0
Complexity2800
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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