Home > Compound List > Compound details
67224-41-3 molecular structure
click picture or here to close

6-amino-2-[2-(2-{2-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)acetamido]hexanoic acid

ChemBase ID: 105200
Molecular Formular: C50H71N15O11S
Molecular Mass: 1090.25764
Monoisotopic Mass: 1089.51781917
SMILES and InChIs

SMILES:
CSCCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)NC(CCCCN)C(=O)O
Canonical SMILES:
NCCCCC(C(=O)O)NC(=O)CNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCSC)N)CCC(=O)O)Cc1[nH]cnc1)Cc1ccccc1)CCCNC(=N)N
InChI:
InChI=1S/C50H71N15O11S/c1-77-21-18-33(52)43(69)61-36(16-17-42(67)68)46(72)65-40(24-31-26-55-28-59-31)48(74)63-38(22-29-10-3-2-4-11-29)47(73)62-35(15-9-20-56-50(53)54)45(71)64-39(23-30-25-57-34-13-6-5-12-32(30)34)44(70)58-27-41(66)60-37(49(75)76)14-7-8-19-51/h2-6,10-13,25-26,28,33,35-40,57H,7-9,14-24,27,51-52H2,1H3,(H,55,59)(H,58,70)(H,60,66)(H,61,69)(H,62,73)(H,63,74)(H,64,71)(H,65,72)(H,67,68)(H,75,76)(H4,53,54,56)
InChIKey:
ZKBNJKUZBFBIKV-UHFFFAOYSA-N

Cite this record

CBID:105200 http://www.chembase.cn/molecule-105200.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-[2-(2-{2-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(1H-imidazol-5-yl)propanamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)acetamido]hexanoic acid
IUPAC Traditional name
6-amino-2-[2-(2-{2-[2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carboxybutanamido}-3-(3H-imidazol-4-yl)propanamido)-3-phenylpropanamido]-5-carbamimidamidopentanamido}-3-(1H-indol-3-yl)propanamido)acetamido]hexanoic acid
Synonyms
ADRENOCORTICOTROPIC HORMONE, Fragment 4-11
CAS Number
67224-41-3
PubChem SID
162092171
PubChem CID
44134524

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159039 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134524 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2429705  H Acceptors 17 
H Donor 16  LogD (pH = 5.5) -9.922214 
LogD (pH = 7.4) -7.7631845  Log P -6.990942 
Molar Refractivity 293.5885 cm3 Polarizability 111.067856 Å3
Polar Surface Area 436.71 Å2 Rotatable Bonds 35 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159039 external link
(Met-Glu-His-Phe-Arg-Trp-Gly-Lys)

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle