C140H184Cl5N31O21 — CID 162053789
[(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate (PubChem CID 162053789) has the molecular formula C140H184Cl5N31O21 and a molecular weight of 2814.47 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate.
| Compound Name | [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate |
|---|---|
| PubChem CID | 162053789 |
| Molecular Formula | C140H184Cl5N31O21 |
| Molecular Weight | 2814.47 g/mol |
| Exact Mass | 2810.27 |
| IUPAC Name | [(2R)-2-[[4-[5-[[(1S)-2-(2-amino-2-methylpropanoyl)oxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-amino-2-methylpropanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-2-amino-3-methylbutanoate;[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] (2S)-3-methyl-2-(methylamino)butanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-2-amino-3-methylbutanoate;[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] (2S)-3-methyl-2-(methylamino)butanoate |
| SMILES | CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](N)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)[C@@H](NC)C(C)C)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)C(C)(C)N)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](N)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.CC[C@H](COC(=O)[C@@H](NC)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 |
| InChI | InChI=1S/C30H40ClN7O5.2C28H37ClN6O4.2C27H35ClN6O4/c1-7-21(15-42-26(40)29(3,4)32)36-28-35-13-17(2)24(38-28)19-12-22(34-14-19)25(39)37-23(16-43-27(41)30(5,6)33)18-9-8-10-20(31)11-18;1-6-21(15-39-27(38)24(30-5)16(2)3)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(14-36)18-8-7-9-20(29)10-18;1-6-21(14-36)33-28-32-12-17(4)25(35-28)19-11-22(31-13-19)26(37)34-23(18-8-7-9-20(29)10-18)15-39-27(38)24(30-5)16(2)3;1-5-20(14-38-26(37)23(29)15(2)3)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(13-35)17-7-6-8-19(28)9-17;1-5-20(13-35)32-27-31-11-16(4)24(34-27)18-10-21(30-12-18)25(36)33-22(17-7-6-8-19(28)9-17)14-38-26(37)23(29)15(2)3/h8-14,21,23,34H,7,15-16,32-33H2,1-6H3,(H,37,39)(H,35,36,38);2*7-13,16,21,23-24,30-31,36H,6,14-15H2,1-5H3,(H,34,37)(H,32,33,35);2*6-12,15,20,22-23,30,35H,5,13-14,29H2,1-4H3,(H,33,36)(H,31,32,34)/t21-,23-;2*21-,23-,24+;2*20-,22-,23+/m11111/s1 |
| InChIKey | YYXCGNYOYVHZPN-DHJVTOOTSA-N |
| XLogP | 18.63 |
| TPSA | 780.36 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 63 |
| Heavy Atoms | 197 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2814.47 |
| LogP ≤ 5 | 18.63 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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