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104180-32-7 molecular structure
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(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide

ChemBase ID: 133405
Molecular Formular: C30H44N8O4
Molecular Mass: 580.72156
Monoisotopic Mass: 580.34855193
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](Cc1ccccc1)N
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)N)CC(C)C
InChI:
InChI=1S/C30H44N8O4/c1-19(2)16-25(38-27(40)22(31)17-20-10-5-3-6-11-20)29(42)36-23(14-9-15-35-30(33)34)28(41)37-24(26(32)39)18-21-12-7-4-8-13-21/h3-8,10-13,19,22-25H,9,14-18,31H2,1-2H3,(H2,32,39)(H,36,42)(H,37,41)(H,38,40)(H4,33,34,35)/t22-,23-,24-,25-/m0/s1
InChIKey:
SYJIRHFYUNCRMF-QORCZRPOSA-N

Cite this record

CBID:133405 http://www.chembase.cn/molecule-133405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
IUPAC Traditional name
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-N-[(1S)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}butyl]-4-methylpentanamide
Synonyms
FLRF amide
Phe-Leu-Arg-Phe amide
CAS Number
104180-32-7
MDL Number
MFCD00076630
PubChem SID
162227682
PubChem CID
121915

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P5652 external link Add to cart Please log in.
Data Source Data ID
PubChem 121915 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.230672  H Acceptors
H Donor LogD (pH = 5.5) -3.904901 
LogD (pH = 7.4) -2.2309718  Log P 0.27087218 
Molar Refractivity 170.5491 cm3 Polarizability 62.447124 Å3
Polar Surface Area 218.31 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P5652 external link
Linkage
Molluscan cardioexcitatory neuropeptide analog

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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