| CAS Number | 942413-05-0 |
| Catalog Number | AG00H0B6(AGN-PC-0WAFGY) |
| Chemical Name | VKGILS-NH2 |
| IUPAC Name | (2S)-6-amino-N-[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanamide |
| InChI | InChI=1S/C28H54N8O7/c1-7-17(6)23(28(43)34-19(12-15(2)3)26(41)35-20(14-37)24(31)39)36-21(38)13-32-25(40)18(10-8-9-11-29)33-27(42)22(30)16(4)5/h15-20,22-23,37H,7-14,29-30H2,1-6H3,(H2,31,39)(H,32,40)(H,33,42)(H,34,43)(H,35,41)(H,36,38)/t17-,18-,19-,20-,22-,23-/m0/s1 |
| InChI Key | IYJUKRSADJIIBX-WAUHAFJUSA-N |
| MDL Number | MFCD08458653 |
| Molecular Formula | C28H54N8O7 |
| Molecular Weight | 614.7778 |
| SMILES | C(N[C@@H](CCCCN)C(NCC(N[C@@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@@H](CO)C(N)=O)=O)=O)=O)=O)([C@H](C(C)C)N)=O |
| Synonyms | VKGILS-NH2,
942413-05-0,
ZINC98052544,
AKOS024457600,
|
| Complexity | 931 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 614.412g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 614.789g/mol |
| Monoisotopic Mass | 614.412g/mol |
| Rotatable Bond Count | 21 |
| Topological Polar Surface Area | 261A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.7 |
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Certificate of Analysis
Lot Number