C59H104N12O13 — CID 85106437
2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 85106437) has the molecular formula C59H104N12O13 and a molecular weight of 1189.55 g/mol. Its IUPAC name is 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.
| Compound Name | 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide |
|---|---|
| PubChem CID | 85106437 |
| Molecular Formula | C59H104N12O13 |
| Molecular Weight | 1189.55 g/mol |
| Exact Mass | 1188.78 |
| IUPAC Name | 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide |
| SMILES | CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)CC(C)C)C(C)CC |
| InChI | InChI=1S/C59H104N12O13/c1-18-35(9)45(65-47(75)39(24-25-44(60)74)64-54(82)57(12,13)67-37(11)73)52(80)62-40(29-33(5)6)48(76)69-59(16,17)56(84)71-27-21-23-43(71)51(79)66-46(36(10)19-2)53(81)63-41(30-34(7)8)49(77)68-58(14,15)55(83)70-26-20-22-42(70)50(78)61-38(31-72)28-32(3)4/h32-36,38-43,45-46,72H,18-31H2,1-17H3,(H2,60,74)(H,61,78)(H,62,80)(H,63,81)(H,64,82)(H,65,75)(H,66,79)(H,67,73)(H,68,77)(H,69,76) |
| InChIKey | IICJGRPHDDKCDK-UHFFFAOYSA-N |
| XLogP | 1.07 |
| TPSA | 365.84 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 84 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1189.55 |
| LogP ≤ 5 | 1.07 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 13 |