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Triptorelinfor Impurity 8

CAT: 1299-RM-T271008-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T271008-02Size:25 mg
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CAS Number
156126-74-8
Molecular Formula
C64H82N18O13
Molecular Weight
1311.47
Product Name Synonym
(S) -N- (2-amino-2-oxoethyl) -1- (((S) -5-oxopyrrolidine-2-carbonyl) -L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-L-tryptophyl-L-leucyl-L-arginyl) pyrrolidine-2-carboxamide

Chemical Information

(Trp6)-LHRH Trifluoroacetate
CAS Number156126-74-8
PubChem CID145707561
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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-LWGIMUNNSA-N
Chemical Structure
2D Structure
2D structure of (Trp6)-LHRH Trifluoroacetate
CAS: 156126-74-8
CID: 145707561
Formula: C66H83F3N18O15
MW: 1425.5
Interactive 3D Structure
Loading 3D structure...
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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