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

• ChemBase ID: 132830
• Molecular Formular: C62H82N16O12
• Molecular Mass: 1243.41448
• Monoisotopic Mass: 1242.62981214
• SMILES: CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C62H82N16O12/c1-4-66-60(89)51-17-11-25-78(51)61(90)44(16-10-24-67-62(63)64)71-54(83)45(26-35(2)3)72-55(84)46(27-36-12-6-5-7-13-36)73-56(85)47(28-37-18-20-40(80)21-19-37)74-59(88)50(33-79)77-57(86)48(29-38-31-68-42-15-9-8-14-41(38)42)75-58(87)49(30-39-32-65-34-69-39)76-53(82)43-22-23-52(81)70-43/h5-9,12-15,18-21,31-32,34-35,43-51,68,79-80H,4,10-11,16-17,22-30,33H2,1-3H3,(H,65,69)(H,66,89)(H,70,81)(H,71,83)(H,72,84)(H,73,85)(H,74,88)(H,75,87)(H,76,82)(H,77,86)(H4,63,64,67)
• InChIKey: DCHIRKIHIUVOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido]-3-(1H-indol-3-yl)propanamido}propanamido)-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido}-4-methylpentanamido)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
• Synonyms: [des-Gly10, D-Phe6]-LH-RH ethylamide

Database IDs

• CAS Number: 57773-64-5
• MDL Number: MFCD00133492
• PubChem SID: 24896508; 162227107
• PubChem CID: 25089442

CALCULATED PROPERTIES

• Acid pKa: 9.48954
• H Acceptors: 16
• H Donor: 16
• LogD (pH = 5.5): -4.782694
• LogD (pH = 7.4): -4.035578
• Log P: -2.3378103
• Molar Refractivity: 338.7528 cm^3
• Polarizability: 127.94991 Å^3
• Polar Surface Area: 429.04 Å^2
• Rotatable Bonds: 32
• 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)

DETAILS

Sigma Aldrich - L8886

Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-D-Phe-Leu-Arg-Pro-NHEt