C58H102N12O13 — CID 85203678
2-[(2-acetamido-2-methylbutanoyl)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]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide (PubChem CID 85203678) has the molecular formula C58H102N12O13 and a molecular weight of 1175.52 g/mol. Its IUPAC name is 2-[(2-acetamido-2-methylbutanoyl)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]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide.
| Compound Name | 2-[(2-acetamido-2-methylbutanoyl)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]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide |
|---|---|
| PubChem CID | 85203678 |
| Molecular Formula | C58H102N12O13 |
| Molecular Weight | 1175.52 g/mol |
| Exact Mass | 1174.77 |
| IUPAC Name | 2-[(2-acetamido-2-methylbutanoyl)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]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide |
| SMILES | CCC(C)(NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CO)CC(C)C)C(C)C)C(C)C |
| InChI | InChI=1S/C58H102N12O13/c1-18-58(17,66-36(12)72)53(81)63-38(23-24-43(59)73)46(74)64-44(34(8)9)51(79)65-45(35(10)11)52(80)68-57(15,16)55(83)70-26-20-22-42(70)50(78)62-39(28-32(4)5)47(75)61-40(29-33(6)7)48(76)67-56(13,14)54(82)69-25-19-21-41(69)49(77)60-37(30-71)27-31(2)3/h31-35,37-42,44-45,71H,18-30H2,1-17H3,(H2,59,73)(H,60,77)(H,61,75)(H,62,78)(H,63,81)(H,64,74)(H,65,79)(H,66,72)(H,67,76)(H,68,80) |
| InChIKey | UYRWXELHDAUNNB-UHFFFAOYSA-N |
| XLogP | 0.68 |
| TPSA | 365.84 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 83 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1175.52 |
| LogP ≤ 5 | 0.68 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 13 |