| CAS Number | 131068-47-8 |
| Catalog Number | AG009DJ6(AGN-PC-0PJEMD) |
| Chemical Name | Suc-Ala-Ala-Pro-Arg-pNA |
| IUPAC Name | 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| InChI | InChI=1S/C27H39N9O9/c1-15(31-21(37)11-12-22(38)39)23(40)32-16(2)26(43)35-14-4-6-20(35)25(42)34-19(5-3-13-30-27(28)29)24(41)33-17-7-9-18(10-8-17)36(44)45/h7-10,15-16,19-20H,3-6,11-14H2,1-2H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,38,39)(H4,28,29,30)/t15-,16-,19-,20-/m0/s1 |
| InChI Key | XHCDPNOVUNAIPA-FVCZOJIISA-N |
| MDL Number | MFCD00238354 |
| Molecular Formula | C27H39N9O9 |
| Molecular Weight | 633.6535 |
| SMILES | O=C(N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)C)C)CCC(=O)O |
| Synonyms | SUC-ALA-ALA-PRO-ARG-PNA,
131068-47-8,
C27H39N9O9,
7722AH,
ZINC71788475,
4-((S)-1-((S)-1-((S)-2-((S)-5-guanidino-1-(4-nitrophenylamino)-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-1-oxopropan-2-ylamino)-1-oxopropan-2-ylamino)-4-oxobutanoic acid,
|
| Complexity | 1130 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 633.287g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 633.663g/mol |
| Monoisotopic Mass | 633.287g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 284A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -1.5 |
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