Description
| Properties | |
|---|---|
| Molecular Formula | C33H54N12O15 |
| Molecular Weight | 858.9 |
| Monoisotopic Mass | 858.38315906 |
| Polar Area | 452 |
| Complexity | 1610 |
| XLogP | -10.9 |
| Heavy Atom Count | 60 |
| Hydrogen Bond Donor Count | 15 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 28 |
| PubChem LCSS | Nonathymulin Laboratory Chemical Safety Summary |
| Identifiers | |
|---|---|
| CID | 3085284 |
| InChI | InChI=1S/C33H54N12O15/c1-15(39-29(55)18-6-8-24(50)40-18)27(53)42-16(4-2-3-9-34)30(56)45-21(14-47)32(58)43-17(5-7-22(35)48)28(54)38-11-25(51)37-12-26(52)41-20(13-46)31(57)44-19(33(59)60)10-23(36)49/h15-21,46-47H,2-14,34H2,1H3,(H2,35,48)(H2,36,49)(H,37,51)(H,38,54)(H,39,55)(H,40,50)(H,41,52)(H,42,53)(H,43,58)(H,44,57)(H,45,56)(H,59,60)/t15-,16-,17-,18-,19-,20-,21-/m0/s1 |
| InChIKey | LIFNDDBLJFPEAN-BPSSIEEOSA-N |
| Isometric SMILES | C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H]1CCC(=O)N1 |
| Canonical SMILES | CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C1CCC(=O)N1 |
| IUPAC Name | (2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid |





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