• ChemBase ID: 104072
• Molecular Formular: C154H248N42O44S
• Molecular Mass: 3423.93692
• Monoisotopic Mass: 3421.81803043
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)O)CCC(=O)N)CCCCN)CCCCN)Cc1nc[nH]c1)C)CC(=O)N)CCCCN)C(C)C)C(CC)C)C)CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC)CO)CCC(=O)O)CCCCN)CO)CCC(=O)N)CC(C)C)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C154H248N42O44S/c1-17-82(10)123(150(235)191-121(80(6)7)148(233)181-98(43-28-33-60-159)133(218)185-108(69-115(163)205)138(223)170-83(11)127(212)182-107(68-91-71-165-77-169-91)143(228)177-95(40-25-30-57-156)131(216)174-94(39-24-29-56-155)130(215)168-74-119(209)172-102(154(239)240)50-53-114(162)204)192-128(213)84(12)171-139(224)109(70-116(164)206)184-132(217)96(41-26-31-58-157)176-142(227)106(67-89-37-22-19-23-38-89)183-140(225)103(63-78(2)3)187-151(236)125(86(14)200)194-149(234)122(81(8)9)190-144(229)104(64-79(4)5)186-147(232)112-44-34-61-196(112)153(238)126(87(15)201)195-136(221)99(49-52-113(161)203)178-145(230)110(75-197)188-134(219)97(42-27-32-59-158)175-135(220)100(51-54-120(210)211)179-146(231)111(76-198)189-152(237)124(85(13)199)193-137(222)101(55-62-241-16)180-141(226)105(66-88-35-20-18-21-36-88)173-118(208)73-166-117(207)72-167-129(214)93(160)65-90-45-47-92(202)48-46-90/h18-23,35-38,45-48,71,77-87,93-112,121-126,197-202H,17,24-34,39-44,49-70,72-76,155-160H2,1-16H3,(H2,161,203)(H2,162,204)(H2,163,205)(H2,164,206)(H,165,169)(H,166,207)(H,167,214)(H,168,215)(H,170,223)(H,171,224)(H,172,209)(H,173,208)(H,174,216)(H,175,220)(H,176,227)(H,177,228)(H,178,230)(H,179,231)(H,180,226)(H,181,233)(H,182,212)(H,183,225)(H,184,217)(H,185,218)(H,186,232)(H,187,236)(H,188,219)(H,189,237)(H,190,229)(H,191,235)(H,192,213)(H,193,222)(H,194,234)(H,195,221)(H,210,211)(H,239,240)
• InChIKey: WAGZGJMGRRVHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: β-ENDORPHIN

Database IDs

• PubChem SID: 162105854
• PubChem CID: 44134691

CALCULATED PROPERTIES

• Polar Surface Area: 1417.35 Å^2
• Rotatable Bonds: 117
• Lipinski's Rule of Five: false
• Acid pKa: 3.0515928
• H Acceptors: 51
• H Donor: 48
• LogD (pH = 5.5): -33.581135
• LogD (pH = 7.4): -30.014523
• Log P: -23.0102
• Molar Refractivity: 861.751 cm^3
• Polarizability: 339.28888 Å^3

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02154529

H2N-Tyr-Gly-Gly-Phe-Met-Thr-Ser- Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val- Thr-Leu-Phe-Lys-Asn-Ala-Ile-Val-Lys- Asn-Ala-His-Lys-Lys-Gly-Gln-OH Species: Porcine