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162105847 molecular structure
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ChemBase ID: 104073
Molecular Formular: C131H218N34O40
Molecular Mass: 2909.33642
Monoisotopic Mass: 2907.60695795
SMILES and InChIs

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(N)C(C)O)C(C)O)C(C)C)C(C)O)C(=O)NC(C(C)CC)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(=O)O)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)O)CCCCN)CCCCN)Cc1ccc(cc1)O)C)CC(=O)N)CCCCN)C(CC)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)N)CO)CCC(=O)O)CCCCN)CO)CCC(=O)N)CC(C)C)CC(C)C)Cc1ccccc1
InChI:
InChI=1S/C131H218N34O40/c1-16-68(9)103(127(200)151-82(38-25-30-54-136)112(185)155-90(60-96(138)173)116(189)142-70(11)107(180)152-88(59-76-40-42-77(171)43-41-76)119(192)147-79(35-22-27-51-133)110(183)145-78(34-21-26-50-132)109(182)141-62-98(175)144-85(131(204)205)46-49-100(178)179)162-128(201)104(69(10)17-2)161-108(181)71(12)143-117(190)91(61-97(139)174)154-111(184)80(36-23-28-52-134)148-120(193)89(58-75-32-19-18-20-33-75)153-118(191)86(56-65(3)4)157-129(202)105(73(14)169)163-126(199)102(67(7)8)160-121(194)87(57-66(5)6)156-124(197)94-39-31-55-165(94)130(203)106(74(15)170)164-115(188)83(44-47-95(137)172)149-122(195)92(63-166)158-113(186)81(37-24-29-53-135)146-114(187)84(45-48-99(176)177)150-123(196)93(64-167)159-125(198)101(140)72(13)168/h18-20,32-33,40-43,65-74,78-94,101-106,166-171H,16-17,21-31,34-39,44-64,132-136,140H2,1-15H3,(H2,137,172)(H2,138,173)(H2,139,174)(H,141,182)(H,142,189)(H,143,190)(H,144,175)(H,145,183)(H,146,187)(H,147,192)(H,148,193)(H,149,195)(H,150,196)(H,151,200)(H,152,180)(H,153,191)(H,154,184)(H,155,185)(H,156,197)(H,157,202)(H,158,186)(H,159,198)(H,160,194)(H,161,181)(H,162,201)(H,163,199)(H,164,188)(H,176,177)(H,178,179)(H,204,205)
InChIKey:
WCOFQMXJGOCODK-UHFFFAOYSA-N

Cite this record

CBID:104073 http://www.chembase.cn/molecule-104073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
β-ENDORPHIN, Fragment 6-31
PubChem SID
162105847
PubChem CID
44134692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02154534 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8351543  H Acceptors 46 
H Donor 42  LogD (pH = 5.5) -27.444887 
LogD (pH = 7.4) -25.905022  Log P -21.862465 
Molar Refractivity 728.3269 cm3 Polarizability 287.61407 Å3
Polar Surface Area 1237.38 Å2 Rotatable Bonds 101 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°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 - 02154534 external link
H2N-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-OH Species: Human

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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