2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide

• ChemBase ID: 155472
• Molecular Formular: C33H53N11O9
• Molecular Mass: 747.84222
• Monoisotopic Mass: 747.40277233
• SMILES: CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C33H53N11O9/c1-18(2)13-23(41-27(48)16-40-29(50)24(43-28(49)21(34)17-45)14-19-7-9-20(46)10-8-19)30(51)42-22(5-3-11-38-33(36)37)32(53)44-12-4-6-25(44)31(52)39-15-26(35)47/h7-10,18,21-25,45-46H,3-6,11-17,34H2,1-2H3,(H2,35,47)(H,39,52)(H,40,50)(H,41,48)(H,42,51)(H,43,49)(H4,36,37,38)
• InChIKey: ASNHUSJQZWXBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide
• IUPAC Traditional name: 2-{2-[2-(2-amino-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]acetamido}-N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-4-methylpentanamide
• Synonyms: LH-RH Fragment 4-10; Ser-Tyr-Gly-Leu-Arg-Pro-Gly-NH2; Luteinizing hormone releasing hormone Fragment 4-10

Database IDs

• CAS Number: 51776-33-1
• MDL Number: MFCD00133508
• PubChem SID: 24896401; 162249610
• PubChem CID: 4224599

CALCULATED PROPERTIES

• Acid pKa: 9.504154
• H Acceptors: 13
• H Donor: 12
• LogD (pH = 5.5): -9.239886
• LogD (pH = 7.4): -7.335122
• Log P: -5.297128
• Molar Refractivity: 200.0482 cm^3
• Polarizability: 73.785416 Å^3
• Polar Surface Area: 337.28 Å^2
• Rotatable Bonds: 21
• 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)
• Empirical Formula (Hill Notation): C33H53N11O9