| CAS Number | 100929-99-5 |
| Catalog Number | AG00913K(AGN-PC-0OQ74G) |
| Chemical Name | Phe-arg beta-naphthylamide dihydrochloride |
| IUPAC Name | (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide;dihydrochloride |
| InChI | InChI=1S/C25H30N6O2.2ClH/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20;;/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29);2*1H/t21-,22-;;/m0../s1 |
| InChI Key | MRUMOHLDHMZGMS-IXOXMDGESA-N |
| MDL Number | MFCD00058046 |
| Molecular Formula | C25H32Cl2N6O2 |
| Molecular Weight | 519.4666 |
| SMILES | O=C(NC1=CC=C2C=CC=CC2=C1)[C@@H](NC([C@@H](N)CC3=CC=CC=C3)=O)CCCNC(N)=N.[H]Cl.[H]Cl |
| Synonyms | 100929-99-5,
Phe-Arg beta-naphthylamide dihydrochloride,
PAbetaN dihydrochloride,
PA|AN (dihydrochloride),
Phe-Arg-betaNA 2HCl,
H-Phe-Arg-bNA 2HCl,
C25H30N6O2.2HCl,
CHEMBL3217151,
MFCD00058046,
AKOS032957217,
CS-6549,
HY-101444A,
FT-0772393,
Z5574,
C-46088,
J-000270,
H-Phe-Arg-bNA inverted exclamation mark currency 2 HCl,
PA(beta)N dihydrochloride,
H-Phe-Arg-bNA . 2 HCl,
(S)-2-((S)-2-Amino-3-phenylpropanamido)-5-guanidino-N-(naphthalen-2-yl)pentanamide dihydrochloride,
|
| Complexity | 659 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 518.196g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 519.471g/mol |
| Monoisotopic Mass | 518.196g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 149A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
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