C85H89Cl6N15O13 — CID 161061487
2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 161061487) has the molecular formula C85H89Cl6N15O13 and a molecular weight of 1741.46 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
| Compound Name | 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
|---|---|
| PubChem CID | 161061487 |
| Molecular Formula | C85H89Cl6N15O13 |
| Molecular Weight | 1741.46 g/mol |
| Exact Mass | 1737.49 |
| IUPAC Name | 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-[[2-(cyclopentylamino)-2-oxoethyl]-methylamino]-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid |
| SMILES | CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(Cl)c1CC(=O)O.CN(CC(=O)NC1CCCC1)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(Cl)c1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(CC(=O)O)c(N(C)CC(=O)NC4CCCC4)n3)cc2)cc1 |
| InChI | InChI=1S/C29H32ClN5O5.C28H28Cl3N5O4.C28H29Cl2N5O4/c1-35(17-25(36)31-20-5-3-4-6-20)28-23(16-26(37)38)27(30)33-24(34-28)15-18-7-11-21(12-8-18)32-29(39)19-9-13-22(40-2)14-10-19;1-36(15-24(37)32-18-4-2-3-5-18)27-20(14-25(38)39)26(31)34-23(35-27)12-16-6-9-19(10-7-16)33-28(40)17-8-11-21(29)22(30)13-17;1-35(16-24(36)31-20-4-2-3-5-20)27-22(15-25(37)38)26(30)33-23(34-27)14-17-6-12-21(13-7-17)32-28(39)18-8-10-19(29)11-9-18/h7-14,20H,3-6,15-17H2,1-2H3,(H,31,36)(H,32,39)(H,37,38);6-11,13,18H,2-5,12,14-15H2,1H3,(H,32,37)(H,33,40)(H,38,39);6-13,20H,2-5,14-16H2,1H3,(H,31,36)(H,32,39)(H,37,38) |
| InChIKey | UDLLTSIZSGQXNG-UHFFFAOYSA-N |
| XLogP | 14.25 |
| TPSA | 382.79 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 119 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1741.46 |
| LogP ≤ 5 | 14.25 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 19 |