2-{6-amino-2-[2-({40-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-16,31,51-tris(4-aminobutyl)-4,19,48-tris(butan-2-yl)-28,54-bis(3-carbamimidamidopropyl)-37-(carbamoylmethyl)-7,25-bis(4H-imidazol-4-ylmethyl)-3,6,9,15,18,21,24,27,30,33,36,39,47,50,53,56-hexadecaoxo-22-(propan-2-yl)-42,43,58,59-tetrathia-2,5,8,14,17,20,23,26,29,32,35,38,46,49,52,55-hexadecaazatricyclo[32.22.4.0^{10,14}]hexacontan-45-yl}formamido)acetamido]hexanamido}butanediamide

• ChemBase ID: 102935
• Molecular Formular: C110H192N40O24S4
• Molecular Mass: 2587.21508
• Monoisotopic Mass: 2585.39160122
• SMILES: NCCCCC(NC(=O)C(N)C(C)CC)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C2CSSCC(NC(=O)C(CC(=O)N)NC1=O)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1N=CN=C1)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC1N=CN=C1)C(=O)NC(C(C)CC)C(=O)N2)C(C)CC)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)N
• Canonical SMILES: NCCCCC1NC(=O)C(CCCNC(=N)N)NC(=O)C2CSSCC(NC(=O)C(NC(=O)C(CSSCC(NC(=O)C(NC1=O)C(CC)C)C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCCCN)NC(=O)C(NC(=O)C(C(CC)C)N)CCCCN)CC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1N=CN=C1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1C(C(=O)NC(C(=O)NC(C(=O)N2)C(CC)C)CC2N=CN=C2)CCC1)CCCCN)C(CC)C)C(C)C
• InChI: InChI=1S/C110H192N40O24S4/c1-11-58(7)83(118)103(169)136-66(30-17-22-38-113)94(160)142-77-53-176-175-51-75(89(155)128-50-82(153)131-64(28-15-20-36-111)90(156)138-71(88(119)154)46-80(116)151)144-106(172)85(59(8)12-2)147-95(161)67(31-18-23-39-114)132-92(158)68(33-25-41-126-109(120)121)135-100(166)78-54-178-177-52-76(143-96(162)74(47-81(117)152)140-101(77)167)99(165)134-65(29-16-21-37-112)91(157)133-69(34-26-42-127-110(122)123)93(159)139-72(44-62-48-124-55-129-62)97(163)146-84(57(5)6)104(170)149-87(61(10)14-4)105(171)137-70(32-19-24-40-115)108(174)150-43-27-35-79(150)102(168)141-73(45-63-49-125-56-130-63)98(164)148-86(60(9)13-3)107(173)145-78/h48-49,55-79,83-87H,11-47,50-54,111-115,118H2,1-10H3,(H2,116,151)(H2,117,152)(H2,119,154)(H,128,155)(H,131,153)(H,132,158)(H,133,157)(H,134,165)(H,135,166)(H,136,169)(H,137,171)(H,138,156)(H,139,159)(H,140,167)(H,141,168)(H,142,160)(H,143,162)(H,144,172)(H,145,173)(H,146,163)(H,147,161)(H,148,164)(H,149,170)(H4,120,121,126)(H4,122,123,127)
• InChIKey: QMBRLNFAEHGOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-amino-2-[2-({40-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-16,31,51-tris(4-aminobutyl)-4,19,48-tris(butan-2-yl)-28,54-bis(3-carbamimidamidopropyl)-37-(carbamoylmethyl)-7,25-bis(4H-imidazol-4-ylmethyl)-3,6,9,15,18,21,24,27,30,33,36,39,47,50,53,56-hexadecaoxo-22-(propan-2-yl)-42,43,58,59-tetrathia-2,5,8,14,17,20,23,26,29,32,35,38,46,49,52,55-hexadecaazatricyclo[32.22.4.0^{10,14}]hexacontan-45-yl}formamido)acetamido]hexanamido}butanediamide
• IUPAC Traditional name: 2-{6-amino-2-[2-({40-[6-amino-2-(2-amino-3-methylpentanamido)hexanamido]-16,31,51-tris(4-aminobutyl)-28,54-bis(3-carbamimidamidopropyl)-37-(carbamoylmethyl)-7,25-bis(4H-imidazol-4-ylmethyl)-22-isopropyl-3,6,9,15,18,21,24,27,30,33,36,39,47,50,53,56-hexadecaoxo-4,19,48-tris(sec-butyl)-42,43,58,59-tetrathia-2,5,8,14,17,20,23,26,29,32,35,38,46,49,52,55-hexadecaazatricyclo[32.22.4.0^{10,14}]hexacontan-45-yl}formamido)acetamido]hexanamido}butanediamide
• Synonyms: MCD Peptide; MAST CELL DEGRANULATING PEPTIDE

Database IDs

• CAS Number: 32908-73-9
• PubChem SID: 162089288
• PubChem CID: 16132290

CALCULATED PROPERTIES

• H Acceptors: 40
• H Donor: 35
• LogD (pH = 5.5): -37.299088
• LogD (pH = 7.4): -33.51985
• Log P: -14.809205
• Molar Refractivity: 683.3015 cm^3
• Polarizability: 259.76627 Å^3
• Polar Surface Area: 1060.94 Å^2
• Rotatable Bonds: 56
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02119129

Purity: 98%
Voltage-dependent K^+ channel blocker. Lyophilized.