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Beta-Endorphin (bovine, camel, mouse)

CAT: 0926-FE108751-01Size: 1000 µgDry Ice: NoHazardous: No
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CAT#:0926-FE108751-01Size:1000 µg
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CAS Number
59887-17-1
MDL Number
MFCD00151072
Smiles
CC[C@H] (C) [C@@H] (C (=O) N[C@@H] ([C@@H] (C) CC) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CC (=O) N) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CC1=CN=CN1) C (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (CCCCN) C (=O) NCC (=O) N[C@@H] (CCC (=O) N) C (=O) O) NC (=O) [C@H] (C) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CC2=CC=CC=C2) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (CC (C) C) NC (=O) [C@@H]3CCCN3C (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@H] (CO) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (CO) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CCSC) NC (=O) [C@H] (CC4=CC=CC=C4) NC (=O) CNC (=O) CNC (=O) [C@H] (CC5=CC=C (C=C5) O) N
Molecular Formula
C155H250N42O44S
Molecular Weight
3,437.97 g/mol
Controlled
No

Chemical Information

Beta-endorphin (1-31)
CAS Number59887-17-1
PubChem CID16132311
IUPAC Name(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Molecular FormulaC155H250N42O44S
Molecular Weight3438.0
XLogP-13.7
Topological Polar Surface Area1440
Hydrogen Bond Donor Count48
Hydrogen Bond Acceptor Count52
Rotatable Bond Count118
Heavy Atom Count242
Formal Charge0
Complexity7800
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C155H250N42O44S/c1-17-82(9)123(150(235)182-99(44-29-34-61-160)134(219)186-109(70-116(164)206)139(224)171-84(11)128(213)183-108(69-92-72-166-78-170-92)144(229)178-96(41-26-31-58-157)132(217)175-95(40-25-30-57-156)131(216)169-75-120(210)173-103(155(240)241)51-54-115(163)205)193-151(236)124(83(10)18-2)192-129(214)85(12)172-140(225)110(71-117(165)207)185-133(218)97(42-27-32-59-158)177-143(228)107(68-90-38-23-20-24-39-90)184-141(226)104(64-79(3)4)188-152(237)126(87(14)201)195-149(234)122(81(7)8)191-145(230)105(65-80(5)6)187-148(233)113-45-35-62-197(113)154(239)127(88(15)202)196-137(222)100(50-53-114(162)204)179-146(231)111(76-198)189-135(220)98(43-28-33-60-159)176-136(221)101(52-55-121(211)212)180-147(232)112(77-199)190-153(238)125(86(13)200)194-138(223)102(56-63-242-16)181-142(227)106(67-89-36-21-19-22-37-89)174-119(209)74-167-118(208)73-168-130(215)94(161)66-91-46-48-93(203)49-47-91/h19-24,36-39,46-49,72,78-88,94-113,122-127,198-203H,17-18,25-35,40-45,50-71,73-77,156-161H2,1-16H3,(H2,162,204)(H2,163,205)(H2,164,206)(H2,165,207)(H,166,170)(H,167,208)(H,168,215)(H,169,216)(H,171,224)(H,172,225)(H,173,210)(H,174,209)(H,175,217)(H,176,221)(H,177,228)(H,178,229)(H,179,231)(H,180,232)(H,181,227)(H,182,235)(H,183,213)(H,184,226)(H,185,218)(H,186,219)(H,187,233)(H,188,237)(H,189,220)(H,190,238)(H,191,230)(H,192,214)(H,193,236)(H,194,223)(H,195,234)(H,196,222)(H,211,212)(H,240,241)/t82-,83-,84-,85-,86+,87+,88+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,122-,123-,124-,125-,126-,127-/m0/s1
InChIKey
HQALISCIMNBRAE-XJTHNYJFSA-N
Chemical Structure
2D Structure
2D structure of Beta-endorphin (1-31)
CAS: 59887-17-1
CID: 16132311
Formula: C155H250N42O44S
MW: 3438.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3438.0
XLogP3-13.7
Hydrogen Bond Donor Count48
Hydrogen Bond Acceptor Count52
Rotatable Bond Count118
Exact Mass3436.8370354
Monoisotopic Mass3435.8336806
Topological Polar Surface Area1440 Ų
Heavy Atom Count242
Formal Charge0
Complexity7800
Isotope Atom Count0
Defined Atom Stereocenter Count33
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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