XL8MLC0MNI
(2,5-dioxopyrrolidin-1-yl) 6-[[(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carbonyl]amino]hexanoate
Also Known As: CCI-1004 free base|Hexanoic acid, 6-((((2R,4R)-1-((2S)-5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-4-methyl-2-piperidinyl)carbonyl)amino)-, 2,5-dioxo-1-pyrrolidinyl ester|2-Piperidinecarboxamide, 1-((2S)-5-((aminoiminomethyl)amino)-1-oxo-2-(((1,2,3,4-tetrahydro-3-methyl-8-quinolinyl)sulfonyl)amino)pentyl)-N-(6-((2,5-dioxo-1-pyrrolidinyl)oxy)-6-oxohexyl)-4-methyl-, (2R,4R)-
| Molecular Formula | C33H50N8O8S |
|---|---|
| Molecular Weight | 718.3472 g/mol |
| LogP | 0.9021 |
| Topological Polar Surface Area | 235.69 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 16 |
| Exact Mass | 718.3472 |
| Monoisotopic Mass | 718.3472 |
| Heavy Atoms | 50 |
| Complexity | 1548.1724 |
Chemical Identifiers
| CAS Number | 224775-74-0 |
|---|---|
| SMILES | C[C@@H]1CCN([C@H](C1)C(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C3=CC=CC4=C3NCC(C4)C |
Product Overview
XL8MLC0MNI (CAS 224775-74-0), with molecular formula C33H50N8O8S and molecular weight 718.3472 g/mol. IUPAC: (2,5-dioxopyrrolidin-1-yl) 6-[[(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carbonyl]amino]hexanoate.