Home > Compound List > Compound details
84313-42-8 molecular structure
click picture or here to close

(2S)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-phenylethyl]pentanamide

ChemBase ID: 105389
Molecular Formular: C29H42N8O4S
Molecular Mass: 598.75998
Monoisotopic Mass: 598.30497286
SMILES and InChIs

SMILES:
CSCC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N
Canonical SMILES:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)N
InChI:
InChI=1S/C29H42N8O4S/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t21-,22+,23+,24+/m1/s1
InChIKey:
WCSPDMCSKYUFBX-SBFWRKJZSA-N

Cite this record

CBID:105389 http://www.chembase.cn/molecule-105389.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-phenylethyl]pentanamide
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2R)-2-amino-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-phenylethyl]pentanamide
Synonyms
D-PHE-MET-ARG-PHE AMIDE
CAS Number
84313-42-8
PubChem SID
162092603
PubChem CID
71299728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159994 external link Add to cart Please log in.
Data Source Data ID
PubChem 71299728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.185034  H Acceptors
H Donor LogD (pH = 5.5) -4.5075803 
LogD (pH = 7.4) -2.8334837  Log P -0.34954396 
Molar Refractivity 173.9642 cm3 Polarizability 63.67307 Å3
Polar Surface Area 218.31 Å2 Rotatable Bonds 18 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159994 external link
Purity: 97%
[D -Phe1 ]-Molluscan Cardioexcitatory Neuropeptide analog.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mues, G., et al., Life Sci. , 31 : 2555 (1982).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle