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Synopsis

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Chemistry

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Also known as:

Molecular Formula

C₁₆₀H₂₅₃N₃₉O₄₇S

Molecular Weight

3507.0 g/mol

InChI Key

FOABCKXRBHNWGH-UHFFFAOYSA-N

1 2D Structure

N-Acetyl-|A-Endorphin Human

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-5-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]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C160H253N39O47S/c1-18-85(9)128(155(240)184-103(45-30-35-66-165)139(224)188-114(75-120(167)209)144(229)172-87(11)133(218)185-112(74-96-49-53-98(207)54-50-96)148(233)179-100(42-27-32-63-162)137(222)177-99(41-26-31-62-161)135(220)171-79-124(213)175-107(160(245)246)57-60-126(216)217)195-156(241)129(86(10)19-2)194-134(219)88(12)173-145(230)115(76-121(168)210)187-138(223)101(43-28-33-64-163)180-149(234)113(72-94-39-24-21-25-40-94)186-146(231)108(69-82(3)4)190-157(242)131(90(14)203)197-154(239)127(84(7)8)193-150(235)109(70-83(5)6)189-153(238)118-46-36-67-199(118)159(244)132(91(15)204)198-142(227)104(55-58-119(166)208)181-151(236)116(80-200)191-140(225)102(44-29-34-65-164)178-141(226)105(56-59-125(214)215)182-152(237)117(81-201)192-158(243)130(89(13)202)196-143(228)106(61-68-247-17)183-147(232)111(71-93-37-22-20-23-38-93)176-123(212)78-169-122(211)77-170-136(221)110(174-92(16)205)73-95-47-51-97(206)52-48-95/h20-25,37-40,47-54,82-91,99-118,127-132,200-204,206-207H,18-19,26-36,41-46,55-81,161-165H2,1-17H3,(H2,166,208)(H2,167,209)(H2,168,210)(H,169,211)(H,170,221)(H,171,220)(H,172,229)(H,173,230)(H,174,205)(H,175,213)(H,176,212)(H,177,222)(H,178,226)(H,179,233)(H,180,234)(H,181,236)(H,182,237)(H,183,232)(H,184,240)(H,185,218)(H,186,231)(H,187,223)(H,188,224)(H,189,238)(H,190,242)(H,191,225)(H,192,243)(H,193,235)(H,194,219)(H,195,241)(H,196,228)(H,197,239)(H,198,227)(H,214,215)(H,216,217)(H,245,246)

2.1.3 InChI Key

FOABCKXRBHNWGH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(C(C)O)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(C(C)O)NC(=O)C(CCSC)NC(=O)C(CC4=CC=CC=C4)NC(=O)CNC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C

2.2 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₁₆₀H₂₅₃N₃₉O₄₇S
Molecular Weight	3507.0 g/mol
XLogP3	-13.6
Hydrogen Bond Donor Count	48
Hydrogen Bond Acceptor Count	53
Rotatable Bond Count	119
Exact Mass	3505.8360324 g/mol
Monoisotopic Mass	3504.8326775 g/mol
Topological Polar Surface Area	1430 Å²
Heavy Atom Count	247
Formal Charge	0
Complexity	7990
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	33
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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