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162105546 molecular structure
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ChemBase ID: 106606
Molecular Formular: C101H172N38O23S2
Molecular Mass: 2350.81718
Monoisotopic Mass: 2349.28989595
SMILES and InChIs

SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N
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)CS)CCCCN)C(C)C)Cc1c[nH]cn1)Cc1c[nH]cn1)C(C)C)CCCCN)C)CCC(=O)N)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CC(C)C)Cc1c[nH]cn1)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CO
InChI:
InChI=1S/C101H172N38O23S2/c1-10-54(8)80(138-95(158)70(45-140)123-77(144)44-117-84(147)59(24-19-35-115-99(108)109)125-87(150)63(25-20-36-116-100(110)111)126-89(152)65(29-31-75(106)142)128-92(155)67(38-56-41-112-48-118-56)131-91(154)66(37-51(2)3)122-76(143)27-12-11-26-73-81-72(47-164-73)135-101(162)139-81)98(161)130-60(21-13-16-32-102)86(149)127-64(28-30-74(105)141)85(148)121-55(9)83(146)124-62(23-15-18-34-104)90(153)136-79(53(6)7)97(160)133-68(39-57-42-113-49-119-57)93(156)132-69(40-58-43-114-50-120-58)94(157)137-78(52(4)5)96(159)129-61(22-14-17-33-103)88(151)134-71(46-163)82(107)145/h41-43,48-55,59-73,78-81,140,163H,10-40,44-47,102-104H2,1-9H3,(H2,105,141)(H2,106,142)(H2,107,145)(H,112,118)(H,113,119)(H,114,120)(H,117,147)(H,121,148)(H,122,143)(H,123,144)(H,124,146)(H,125,150)(H,126,152)(H,127,149)(H,128,155)(H,129,159)(H,130,161)(H,131,154)(H,132,156)(H,133,160)(H,134,151)(H,136,153)(H,137,157)(H,138,158)(H4,108,109,115)(H4,110,111,116)(H2,135,139,162)/t54-,55-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/m0/s1
InChIKey:
PFUQKOJVCYZLBJ-DYYZSNNQSA-N

Cite this record

CBID:106606 http://www.chembase.cn/molecule-106606.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
BIOTIN-LHQRRGSIKQAKVHHVKC-NH2
BIOTIN-LHQRRGSIKQAKVHHVKC-NH2 PROTEIN KINASE SUBSTRATE
PubChem SID
162105546
PubChem CID
25108765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
03PKS057 external link Add to cart Please log in.
Data Source Data ID
PubChem 25108765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 35  H Donor 37 
LogD (pH = 5.5) -29.43386  LogD (pH = 7.4) -25.971682 
Log P -13.184148  Molar Refractivity 618.2652 cm3
Polarizability 233.70865 Å3 Polar Surface Area 1002.33 Å2
Rotatable Bonds 81  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 03PKS057 external link
PROTEIN KINASE SUBSTRATE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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