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162106017 molecular structure
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ChemBase ID: 106610
Molecular Formular: C94H149N33O30
Molecular Mass: 2221.39196
Monoisotopic Mass: 2220.11481053
SMILES and InChIs

SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)CC(=O)O)Cc1nc[nH]c1)[C@H](CC)C)C)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)[C@H](O)C)CCCNC(=N)N)CO)C)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]([C@H](O)C)N)Cc1ccc(cc1)O)C)CC(=O)O)Cc1ccccc1)C
InChI:
InChI=1S/C94H149N33O30/c1-11-42(3)70(125-86(152)59(31-50-19-14-13-15-20-50)119-85(151)62(36-68(138)139)118-75(141)44(5)111-82(148)58(32-51-24-26-53(132)27-25-51)121-91(157)73(49(10)131)127-87(153)69(96)47(8)129)89(155)113-45(6)76(142)123-63(40-128)78(144)108-38-65(134)115-55(22-17-29-106-93(100)101)81(147)126-72(48(9)130)88(154)109-39-66(135)114-54(21-16-28-105-92(98)99)79(145)116-56(23-18-30-107-94(102)103)80(146)120-61(34-64(95)133)83(149)112-46(7)77(143)124-71(43(4)12-2)90(156)122-60(33-52-37-104-41-110-52)84(150)117-57(74(97)140)35-67(136)137/h13-15,19-20,24-27,37,41-49,54-63,69-73,128-132H,11-12,16-18,21-23,28-36,38-40,96H2,1-10H3,(H2,95,133)(H2,97,140)(H,104,110)(H,108,144)(H,109,154)(H,111,148)(H,112,149)(H,113,155)(H,114,135)(H,115,134)(H,116,145)(H,117,150)(H,118,141)(H,119,151)(H,120,146)(H,121,157)(H,122,156)(H,123,142)(H,124,143)(H,125,152)(H,126,147)(H,127,153)(H,136,137)(H,138,139)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t42-,43-,44-,45-,46-,47+,48+,49+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-,72-,73-/m0/s1
InChIKey:
LJSYSQLYDXEHMP-OCDBTFLZSA-N

Cite this record

CBID:106610 http://www.chembase.cn/molecule-106610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
Synonyms
TTYADFIASGRTGRRNAIHD-NH2
TTYADFIASGRTGRRNAIHD-NH2 cAMP DEPENDENT PK INHIBITOR (5-12) AMIDE
PubChem SID
162106017
PubChem CID
25108768

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
03PKS084 external link Add to cart Please log in.
Data Source Data ID
PubChem 25108768 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.139873  H Acceptors 41 
H Donor 39  LogD (pH = 5.5) -24.445747 
LogD (pH = 7.4) -22.050962  Log P -21.188446 
Molar Refractivity 577.0274 cm3 Polarizability 212.94148 Å3
Polar Surface Area 1055.23 Å2 Rotatable Bonds 71 
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 - 03PKS084 external link
cAMP DEPENDENT PK INHIBITOR (5-12) AMIDE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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