2-amino-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide hydrochloride

• ChemBase ID: 132647
• Molecular Formular: C19H37ClN8O4
• Molecular Mass: 477.00128
• Monoisotopic Mass: 476.26262938
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)N.Cl
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)N)C.Cl
• InChI: InChI=1S/C19H36N8O4.ClH/c1-11(2)9-12(20)16(29)26-13(5-3-7-24-19(22)23)18(31)27-8-4-6-14(27)17(30)25-10-15(21)28;/h11-14H,3-10,20H2,1-2H3,(H2,21,28)(H,25,30)(H,26,29)(H4,22,23,24);1H
• InChIKey: JKIOGUIXJNHXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-4-methylpentanamide hydrochloride
• Synonyms: LH-RH Fragment 7-10 dihydrochloride; Leu-Arg-Pro-Gly-NH2; Luteinizing hormone releasing hormone Fragment 7-10 dihydrochloride

Database IDs

• CAS Number: 75690-75-4
• MDL Number: MFCD00133509
• PubChem SID: 24896340; 162226924
• PubChem CID: 16219565

CALCULATED PROPERTIES

• Acid pKa: 12.420295
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -7.83159
• LogD (pH = 7.4): -6.140363
• Log P: -3.2873425
• Molar Refractivity: 124.5063 cm^3
• Polarizability: 44.473553 Å^3
• Polar Surface Area: 209.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• 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

Product Information

• Purity: ≥97% (HPLC)