(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 130510
• Molecular Formular: C64H83N17O12
• Molecular Mass: 1282.45052
• Monoisotopic Mass: 1281.64071118
• SMILES: c12c(C[C@@H](NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c4c([nH]c3)cccc4)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H]3NC(=O)CC3)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)NCC)CCCNC(=N)N)CC(C)C)c[nH]c1cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
• InChIKey: GJKXGJCSJWBJEZ-XRSSZCMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• Brand Name: Ovuplant
• Synonyms: Deslorelin; Deslorelin; [des-Gly10, D-Trp6]-LH-RH ethylamide

Database IDs

• CAS Number: 57773-65-6
• MDL Number: MFCD00167401
• PubChem SID: 162224789
• PubChem CID: 25077495; 25074999
• ATC CODE: QH01CA93
• Unique Ingredient Identifier: TKG3I66TVE
• Wikipedia Title: Deslorelin

CALCULATED PROPERTIES

• Acid pKa: 9.489441
• H Acceptors: 16
• H Donor: 17
• LogD (pH = 5.5): -4.6005955
• LogD (pH = 7.4): -3.5863442
• Log P: -1.9002702
• Molar Refractivity: 349.2736 cm^3
• Polarizability: 133.11295 Å^3
• Polar Surface Area: 444.83 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: OK6755000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 60
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Pharmacology Properties

• Admin Routes: implant / Inhalation
• Excretion: renal
• Pregnancy Category: X (USA)
• Gene Information: human ... GNRH1(2796), GNRHR(2798)mouse ... GNRH1(14714), GNRHR(14715)rat ... GNRH1(25194), GNRHR(81668)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - L5386

Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-NHEt
Biochem/physiol Actions
Long-acting LH-RH agonist.