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42761-77-3 molecular structure
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(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide

ChemBase ID: 106549
Molecular Formular: C23H35N9O3
Molecular Mass: 485.5825
Monoisotopic Mass: 485.28628603
SMILES and InChIs

SMILES:
COc1cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)cc2c1cccc2
Canonical SMILES:
COc1cc(NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCCNC(=N)N)cc2c1cccc2
InChI:
InChI=1S/C23H35N9O3/c1-35-19-13-15(12-14-6-2-3-7-16(14)19)31-21(34)18(9-5-11-30-23(27)28)32-20(33)17(24)8-4-10-29-22(25)26/h2-3,6-7,12-13,17-18H,4-5,8-11,24H2,1H3,(H,31,34)(H,32,33)(H4,25,26,29)(H4,27,28,30)/t17-,18-/m0/s1
InChIKey:
SYEDKPVXKRDNKP-ROUUACIJSA-N

Cite this record

CBID:106549 http://www.chembase.cn/molecule-106549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide
IUPAC Traditional name
(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide
Synonyms
Arg-Arg-MNA
RR-MNA
Arg-Arg-4-Methoxy-2-Naphthylamine
CAS Number
42761-77-3
PubChem SID
162093003
PubChem CID
25108708

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
03MNA038 external link Add to cart Please log in.
Data Source Data ID
PubChem 25108708 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.609067  H Acceptors 10 
H Donor LogD (pH = 5.5) -7.677002 
LogD (pH = 7.4) -5.9962583  Log P -1.2820245 
Molar Refractivity 155.837 cm3 Polarizability 52.38581 Å3
Polar Surface Area 217.25 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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