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64190-70-1 molecular structure
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2-[2-(2-amino-3-phenylpropanamido)-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-(1-carbamoyl-2-phenylethyl)pentanamide

ChemBase ID: 103410
Molecular Formular: C29H42N8O4S
Molecular Mass: 598.75998
Monoisotopic Mass: 598.30497286
SMILES and InChIs

SMILES:
CSCCC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)C(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)
InChIKey:
WCSPDMCSKYUFBX-UHFFFAOYSA-N

Cite this record

CBID:103410 http://www.chembase.cn/molecule-103410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-amino-3-phenylpropanamido)-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-(1-carbamoyl-2-phenylethyl)pentanamide
IUPAC Traditional name
2-[2-(2-amino-3-phenylpropanamido)-4-(methylsulfanyl)butanamido]-5-carbamimidamido-N-(1-carbamoyl-2-phenylethyl)pentanamide
Synonyms
[D-Arg3]-Molluscan cardioexcitatory neuropeptide
Phe-Met-D-Arg-Phe amide
[D-Phe4]-Molluscan cardioexcitatory neuropeptide
Phe-Met-Arg-D-Phe amide
FMRF amide
Molluscan cardioexcitatory neuropeptide
Phe-Met-Arg-Phe amide
Phe-Met-Arg-Phe-NH2
MOLLUSCAN CARDIOEXCITATORY NEUROPEPTIDE
[D-Phe1]-Molluscan cardioexcitatory neuropeptide
D-Phe-Met-Arg-Phe-NH2
CAS Number
64190-70-1
84313-44-0
84313-42-8
84413-35-4
MDL Number
MFCD00076628
MFCD00076625
MFCD00076626
PubChem SID
162103126
24898566
PubChem CID
4418610

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
Download 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
Purity
≥95% (HPLC) expand Show data source
≥97% (HPLC) expand Show data source
Compostion
Peptide content, ~65% expand Show data source
Peptide content, ~70% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C29H42N8O4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151703 external link
Phe-Met-Arg-Phe-NH2
Sigma Aldrich - P4898 external link
Amino Acid Sequence
Phe-Met-Arg-Phe-NH2

REFERENCES

REFERENCES

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  • • Price, Science, 197: 670 (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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