C94H172N16O19 — CID 71746158
methyl (4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoate (PubChem CID 71746158) has the molecular formula C94H172N16O19 and a molecular weight of 1830.50 g/mol. Its IUPAC name is methyl (4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoate.
| Compound Name | methyl (4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoate |
|---|---|
| PubChem CID | 71746158 |
| Molecular Formula | C94H172N16O19 |
| Molecular Weight | 1830.50 g/mol |
| Exact Mass | 1829.30 |
| IUPAC Name | methyl (4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[[(4R)-5-methyl-4-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoate |
| SMILES | COC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)CC[C@@H](NC(=O)C(C)(C)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C |
| InChI | InChI=1S/C94H172N16O19/c1-53(2)61(95-78(120)88(22,23)104-71(113)47-39-63(55(5)6)97-80(122)90(26,27)106-73(115)49-41-65(57(9)10)99-82(124)92(30,31)108-75(117)51-43-67(59(13)14)101-84(126)94(34,35)110-85(127)129-86(17,18)19)37-45-69(111)103-87(20,21)77(119)96-62(54(3)4)38-46-70(112)105-89(24,25)79(121)98-64(56(7)8)40-48-72(114)107-91(28,29)81(123)100-66(58(11)12)42-50-74(116)109-93(32,33)83(125)102-68(60(15)16)44-52-76(118)128-36/h53-68H,37-52H2,1-36H3,(H,95,120)(H,96,119)(H,97,122)(H,98,121)(H,99,124)(H,100,123)(H,101,126)(H,102,125)(H,103,111)(H,104,113)(H,105,112)(H,106,115)(H,107,114)(H,108,117)(H,109,116)(H,110,127)/t61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 |
| InChIKey | SHKWXSGPVOXGOI-SFOPAXHCSA-N |
| XLogP | 8.09 |
| TPSA | 501.13 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 129 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1830.50 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 19 |