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Triptorelin Impurity 7

CAT: 1299-RM-T182807-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T182807-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129418-54-8
Synonyms
((S) -5-oxopyrrolidine-2-carbonyl) -L-histidyl-L-tryptophyl-L-seryl-L-tyrosyl-D-tryptophyl-L-leucyl-L-arginyl-L-prolylglycine
Molecular Formula
C64H81N17O14
Molecular Weight
1312.46
Target Alternative Name
Triptorelin

Chemical Information

(D-Trp6)-LHRH (free acid)
CAS Number129418-54-8
PubChem CID25081395
IUPAC Name2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
Molecular FormulaC64H81N17O14
Molecular Weight1312.4
XLogP0.4
Topological Polar Surface Area485
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count16
Rotatable Bond Count33
Heavy Atom Count95
Formal Charge0
Complexity2710
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)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
InChI
InChI=1S/C64H81N17O14/c1-34(2)23-46(56(88)74-45(13-7-21-68-64(65)66)63(95)81-22-8-14-52(81)62(94)71-31-54(85)86)75-58(90)48(25-36-28-69-42-11-5-3-9-40(36)42)77-57(89)47(24-35-15-17-39(83)18-16-35)76-61(93)51(32-82)80-59(91)49(26-37-29-70-43-12-6-4-10-41(37)43)78-60(92)50(27-38-30-67-33-72-38)79-55(87)44-19-20-53(84)73-44/h3-6,9-12,15-18,28-30,33-34,44-52,69-70,82-83H,7-8,13-14,19-27,31-32H2,1-2H3,(H,67,72)(H,71,94)(H,73,84)(H,74,88)(H,75,90)(H,76,93)(H,77,89)(H,78,92)(H,79,87)(H,80,91)(H,85,86)(H4,65,66,68)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
InChIKey
JSQHWNVOAZRTBZ-PGBVPBMZSA-N
Chemical Structure
2D Structure
2D structure of (D-Trp6)-LHRH (free acid)
CAS: 129418-54-8
CID: 25081395
Formula: C64H81N17O14
MW: 1312.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1312.4
XLogP30.4
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count16
Rotatable Bond Count33
Exact Mass1311.61489033
Monoisotopic Mass1311.61489033
Topological Polar Surface Area485 Ų
Heavy Atom Count95
Formal Charge0
Complexity2710
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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