2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-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: 131477
• Molecular Formular: C44H63N13O10
• Molecular Mass: 934.05212
• Monoisotopic Mass: 933.48208528
• 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)NC(=O)C(Cc1c[nH]c2c1cccc2)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)NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C44H63N13O10/c1-24(2)17-32(40(64)54-31(9-5-15-49-44(47)48)43(67)57-16-6-10-35(57)42(66)51-21-36(46)60)53-37(61)22-52-39(63)33(18-25-11-13-27(59)14-12-25)55-41(65)34(23-58)56-38(62)29(45)19-26-20-50-30-8-4-3-7-28(26)30/h3-4,7-8,11-14,20,24,29,31-35,50,58-59H,5-6,9-10,15-19,21-23,45H2,1-2H3,(H2,46,60)(H,51,66)(H,52,63)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H4,47,48,49)
• InChIKey: UZNYJFMJOOAZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38280-52-3
• PubChem SID: 162225755
• PubChem CID: 14827453

CALCULATED PROPERTIES

• Acid pKa: 9.504799
• H Acceptors: 14
• H Donor: 14
• LogD (pH = 5.5): -8.118679
• LogD (pH = 7.4): -6.183471
• Log P: -4.0795083
• Molar Refractivity: 253.0511 cm^3
• Polarizability: 95.21115 Å^3
• Polar Surface Area: 382.17 Å^2
• Rotatable Bonds: 25
• 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