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80102-04-1 molecular structure
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ChemBase ID: 103777
Molecular Formular: C160H253N39O47S
Molecular Mass: 3507.01892
Monoisotopic Mass: 3504.83267743
SMILES and InChIs

SMILES:
O=C(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@H](O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1ccc(O)cc1)C)[C@@H](C)CC)[C@@H](C)CC)C)Cc1ccccc1)CCSC)Cc1ccccc1)[C@@H](NC(=O)C)Cc1ccc(O)cc1
Canonical SMILES:
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)CCCCN)CCCCN)Cc1ccc(cc1)O)C)CC(=O)N)CCCCN)[C@H](CC)C)[C@H](CC)C)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C)CCSC)CO)CCC(=O)O)CCCCN)CO)CCC(=O)N)CC(C)C)CC(C)C)Cc1ccccc1
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)/t85-,86-,87-,88-,89+,90+,91+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,127-,128-,129-,130-,131-,132-/m0/s1
InChIKey:
FOABCKXRBHNWGH-JONIBSFZSA-N

Cite this record

CBID:103777 http://www.chembase.cn/molecule-103777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
Acetyl-Tyr-Gly-Gly-Phe-Met-Thr-Ser-Glu-Lys-Ser-Gln-Thr-Pro-Leu-Val-Thr-Leu-Phe-Lys-Asn-Ala-Ile-Ile-Lys-Asn-Ala-Tyr-Lys-Lys-Gly-Glu
β-ENDORPHIN, N-Acetyl-
CAS Number
80102-04-1
PubChem SID
162091350
PubChem CID
71299695

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152807 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299695 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8351543  H Acceptors 52 
H Donor 48  LogD (pH = 5.5) -27.785648 
LogD (pH = 7.4) -26.245783  Log P -22.203226 
Molar Refractivity 883.5775 cm3 Polarizability 347.6036 Å3
Polar Surface Area 1406.19 Å2 Rotatable Bonds 119 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152807 external link
Source/Species: Human

REFERENCES

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PATENTS

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