C112H169N45O47S — CID 160916502
2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,2-oxazole-3-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[4-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 160916502) has the molecular formula C112H169N45O47S and a molecular weight of 2929.92 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,2-oxazole-3-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[4-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid.
| Compound Name | 2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,2-oxazole-3-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[4-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid |
|---|---|
| PubChem CID | 160916502 |
| Molecular Formula | C112H169N45O47S |
| Molecular Weight | 2929.92 g/mol |
| Exact Mass | 2928.19 |
| IUPAC Name | 2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-oxazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,2-oxazole-3-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[4-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[5-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1H-pyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid;2-[[2-[[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]propanoylamino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid |
| SMILES | CC(NC(=O)CNC(=O)CNC(=O)c1cc(CNC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)c[nH]1)C(=O)O.CC(NC(=O)CNC(=O)CNC(=O)c1cc(CNC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)on1)C(=O)O.CC(NC(=O)CNC(=O)CNC(=O)c1ccc(CNC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)[nH]1)C(=O)O.CC(NC(=O)CNC(=O)CNC(=O)c1coc(CNC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)n1)C(=O)O.CC(NC(=O)CNC(=O)CNC(=O)c1csc(CNC(=O)C(C)NC(=O)CNC(=O)C(N)CCC(N)=O)n1)C(=O)O |
| InChI | InChI=1S/2C23H35N9O9.2C22H33N9O10.C22H33N9O9S/c1-11(30-19(36)10-28-21(38)14(24)4-6-16(25)33)20(37)27-7-13-3-5-15(32-13)22(39)29-8-17(34)26-9-18(35)31-12(2)23(40)41;1-11(31-19(36)10-29-21(38)14(24)3-4-16(25)33)20(37)28-7-13-5-15(26-6-13)22(39)30-8-17(34)27-9-18(35)32-12(2)23(40)41;1-10(29-18(35)9-27-20(37)13(23)3-4-15(24)32)19(36)26-6-12-5-14(31-41-12)21(38)28-7-16(33)25-8-17(34)30-11(2)22(39)40;2*1-10(29-17(35)7-26-20(37)12(23)3-4-14(24)32)19(36)28-8-18-31-13(9-41-18)21(38)27-5-15(33)25-6-16(34)30-11(2)22(39)40/h3,5,11-12,14,32H,4,6-10,24H2,1-2H3,(H2,25,33)(H,26,34)(H,27,37)(H,28,38)(H,29,39)(H,30,36)(H,31,35)(H,40,41);5-6,11-12,14,26H,3-4,7-10,24H2,1-2H3,(H2,25,33)(H,27,34)(H,28,37)(H,29,38)(H,30,39)(H,31,36)(H,32,35)(H,40,41);5,10-11,13H,3-4,6-9,23H2,1-2H3,(H2,24,32)(H,25,33)(H,26,36)(H,27,37)(H,28,38)(H,29,35)(H,30,34)(H,39,40);2*9-12H,3-8,23H2,1-2H3,(H2,24,32)(H,25,33)(H,26,37)(H,27,38)(H,28,36)(H,29,35)(H,30,34)(H,39,40) |
| InChIKey | SRLWWHWBQRMZMM-UHFFFAOYSA-N |
| XLogP | -24.15 |
| TPSA | 1501.58 Ų |
| H-Bond Donors | 47 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 85 |
| Heavy Atoms | 205 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2929.92 |
| LogP ≤ 5 | -24.15 |
| H-Bond Donors ≤ 5 | 47 |
| H-Bond Acceptors ≤ 10 | 51 |