1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(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: 103808
• Molecular Formular: C64H83N17O12
• Molecular Mass: 1282.45052
• Monoisotopic Mass: 1281.64071118
• SMILES: CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1
• Canonical SMILES: CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=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)
• InChIKey: GJKXGJCSJWBJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(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: 1-[5-carbamimidamido-2-(2-{2-[2-(3-hydroxy-2-{2-[3-(1H-imidazol-4-yl)-2-[(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
• Synonyms: pyroGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-NH-ethyl; [D-Trp^6,Des-Gly^10]-LH-RH Ethylamide

Database IDs

• CAS Number: 57773-65-6
• PubChem SID: 162090723
• PubChem CID: 25074999

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

• Storage Condition: -20°C
• RTECS: OK6755000