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119386-39-9 molecular structure
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2,6-diamino-N-{5-amino-1-[(4-carbamimidamido-1-{[1-({1-[(4-carbamimidamido-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]pentyl}hexanamide

ChemBase ID: 133092
Molecular Formular: C40H78N18O11
Molecular Mass: 987.16132
Monoisotopic Mass: 986.60974541
SMILES and InChIs

SMILES:
CC(C(C(=O)NC(CO)C(=O)N)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)N)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)N)CO)C(O)C)C)CCCNC(=N)N)C)C)CCCNC(=N)N)NC(=O)C(CCCCN)N
InChI:
InChI=1S/C40H78N18O11/c1-20(52-36(67)27(14-10-18-50-40(47)48)56-37(68)25(12-6-8-16-42)55-34(65)24(43)11-5-7-15-41)31(62)51-21(2)32(63)54-26(13-9-17-49-39(45)46)35(66)53-22(3)33(64)58-29(23(4)60)38(69)57-28(19-59)30(44)61/h20-29,59-60H,5-19,41-43H2,1-4H3,(H2,44,61)(H,51,62)(H,52,67)(H,53,66)(H,54,63)(H,55,65)(H,56,68)(H,57,69)(H,58,64)(H4,45,46,49)(H4,47,48,50)
InChIKey:
FDCBNCDCLDMQDU-UHFFFAOYSA-N

Cite this record

CBID:133092 http://www.chembase.cn/molecule-133092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diamino-N-{5-amino-1-[(4-carbamimidamido-1-{[1-({1-[(4-carbamimidamido-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]pentyl}hexanamide
IUPAC Traditional name
2,6-diamino-N-{5-amino-1-[(4-carbamimidamido-1-{[1-({1-[(4-carbamimidamido-1-{[1-({1-[(1-carbamoyl-2-hydroxyethyl)carbamoyl]-2-hydroxypropyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}butyl)carbamoyl]pentyl}hexanamide
Synonyms
Lys-Lys-Arg-Ala-Ala-Arg-Ala-Thr-Ser amide
Myosin Light Chain Kinase Fragment 11-19 amide
CAS Number
119386-39-9
MDL Number
MFCD00076722
PubChem SID
24896310
162227369
PubChem CID
3980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L2275 external link Add to cart Please log in.
Data Source Data ID
PubChem 3980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.469396  H Acceptors 20 
H Donor 20  LogD (pH = 5.5) -22.810986 
LogD (pH = 7.4) -20.279657  Log P -9.97253 
Molar Refractivity 269.6809 cm3 Polarizability 97.47272 Å3
Polar Surface Area 518.21 Å2 Rotatable Bonds 35 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L2275 external link
Amino Acid Sequence
Lys-Lys-Arg-Ala-Ala-Arg-Ala-Thr-Ser-NH2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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