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155773-74-3 molecular structure
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4-{[1-(2-{2-[2-(2-{2-[2-(2-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}propanamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-4-({1-[(1-{[1-({2-carbamoyl-1-[(1-carboxy-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-phenylethyl}carbamoyl)butanoic acid

ChemBase ID: 131051
Molecular Formular: C79H114N18O24S
Molecular Mass: 1731.92166
Monoisotopic Mass: 1730.79740762
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C(C(C)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(CSCNC(=O)C)N
Canonical SMILES:
CCC(C(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(CSCNC(=O)C)N)C)CO)Cc1ccc(cc1)O)CC(=O)N)CCC(=O)O)Cc1ccccc1)C
InChI:
InChI=1S/C79H114N18O24S/c1-10-41(6)64(76(117)90-54(33-58(81)102)72(113)94-63(40(4)5)79(120)121)95-75(116)62(39(2)3)93-70(111)52(31-46-20-15-12-16-21-46)88-68(109)50(27-28-61(105)106)87-74(115)57-22-17-29-97(57)78(119)55(34-59(82)103)91-77(118)65(43(8)99)96-71(112)53(32-47-23-25-48(101)26-24-47)89-73(114)56(36-98)92-69(110)51(30-45-18-13-11-14-19-45)86-60(104)35-83-66(107)42(7)85-67(108)49(80)37-122-38-84-44(9)100/h11-16,18-21,23-26,39-43,49-57,62-65,98-99,101H,10,17,22,27-38,80H2,1-9H3,(H2,81,102)(H2,82,103)(H,83,107)(H,84,100)(H,85,108)(H,86,104)(H,87,115)(H,88,109)(H,89,114)(H,90,117)(H,91,118)(H,92,110)(H,93,111)(H,94,113)(H,95,116)(H,96,112)(H,105,106)(H,120,121)
InChIKey:
DOFZBSAZZNPGLN-UHFFFAOYSA-N

Cite this record

CBID:131051 http://www.chembase.cn/molecule-131051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[1-(2-{2-[2-(2-{2-[2-(2-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}propanamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-4-({1-[(1-{[1-({2-carbamoyl-1-[(1-carboxy-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-phenylethyl}carbamoyl)butanoic acid
IUPAC Traditional name
4-{[1-(2-{2-[2-(2-{2-[2-(2-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}propanamido)acetamido]-3-phenylpropanamido}-3-hydroxypropanamido)-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido}-3-carbamoylpropanoyl)pyrrolidin-2-yl]formamido}-4-({1-[(1-{[1-({2-carbamoyl-1-[(1-carboxy-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-methylbutyl]carbamoyl}-2-methylpropyl)carbamoyl]-2-phenylethyl}carbamoyl)butanoic acid
Synonyms
Cys[ACM]-Ala-Gly-Phe-Ser-Tyr-Thr-Asn-Pro-Glu-Phe-Val-Ile-Asn-Val
PKC β1
Protein Kinase Cβ1 Peptide
CAS Number
155773-74-3
MDL Number
MFCD00214379
PubChem SID
162225329
PubChem CID
16132919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P5454 external link Add to cart Please log in.
Data Source Data ID
PubChem 16132919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.195307  H Acceptors 25 
H Donor 22  LogD (pH = 5.5) -10.344357 
LogD (pH = 7.4) -12.19578  Log P -9.089191 
Molar Refractivity 432.2084 cm3 Polarizability 169.73962 Å3
Polar Surface Area 675.2 Å2 Rotatable Bonds 51 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
lyophilized powder expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P5454 external link
Specificity
Synthetic peptide corresponding to the C-terminal region of PKC β1 (658-671).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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