C184H199F3N20O22S — CID 159091479
(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(hexylamino)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 159091479) has the molecular formula C184H199F3N20O22S and a molecular weight of 3131.79 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(hexylamino)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid.
| Compound Name | (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(hexylamino)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid |
|---|---|
| PubChem CID | 159091479 |
| Molecular Formula | C184H199F3N20O22S |
| Molecular Weight | 3131.79 g/mol |
| Exact Mass | 3129.47 |
| IUPAC Name | (2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,2-dimethylpropoxy)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(hexylamino)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid;(2R)-2-[[(2R)-4-(5-tert-butylthiophen-2-yl)-2-[[4-[5-(4-methoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]amino]propanoic acid |
| SMILES | CCCCCCNc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.COc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(C(C)(C)C)s4)C(=O)N[C@H](C)C(=O)O)cc3)nc2)cc1.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(-c3ccc(C(F)(F)F)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.C[C@@H](NC(=O)[C@H](Cc1ccc(-c2ncc(-c3ccc(OCC(C)(C)C)cc3)cn2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.Cc1ccc(-c2ccc(-c3cnc(-c4ccc(C[C@H](NC(=O)c5ccc(C(C)(C)C)cc5)C(=O)N[C@H](C)C(=O)O)cc4)nc3)cc2)cc1 |
| InChI | InChI=1S/C40H40N4O4.C39H47N5O4.C38H44N4O5.C34H33F3N4O4.C33H35N3O5S/c1-25-6-10-28(11-7-25)29-14-16-30(17-15-29)33-23-41-36(42-24-33)31-12-8-27(9-13-31)22-35(38(46)43-26(2)39(47)48)44-37(45)32-18-20-34(21-19-32)40(3,4)5;1-6-7-8-9-22-40-33-20-16-28(17-21-33)31-24-41-35(42-25-31)29-12-10-27(11-13-29)23-34(37(46)43-26(2)38(47)48)44-36(45)30-14-18-32(19-15-30)39(3,4)5;1-24(36(45)46)41-35(44)32(42-34(43)28-12-16-30(17-13-28)38(5,6)7)20-25-8-10-27(11-9-25)33-39-21-29(22-40-33)26-14-18-31(19-15-26)47-23-37(2,3)4;1-20(32(44)45)40-31(43)28(41-30(42)24-11-13-26(14-12-24)33(2,3)4)17-21-5-7-23(8-6-21)29-38-18-25(19-39-29)22-9-15-27(16-10-22)34(35,36)37;1-20(32(39)40)36-31(38)24(17-27(37)28-14-15-29(42-28)33(2,3)4)16-21-6-8-23(9-7-21)30-34-18-25(19-35-30)22-10-12-26(41-5)13-11-22/h6-21,23-24,26,35H,22H2,1-5H3,(H,43,46)(H,44,45)(H,47,48);10-21,24-26,34,40H,6-9,22-23H2,1-5H3,(H,43,46)(H,44,45)(H,47,48);8-19,21-22,24,32H,20,23H2,1-7H3,(H,41,44)(H,42,43)(H,45,46);5-16,18-20,28H,17H2,1-4H3,(H,40,43)(H,41,42)(H,44,45);6-15,18-20,24H,16-17H2,1-5H3,(H,36,38)(H,39,40)/t26-,35+;26-,34+;24-,32+;20-,28+;20-,24-/m11111/s1 |
| InChIKey | KCCRLZDLCLROIX-MNVJVNOVSA-N |
| XLogP | 32.76 |
| TPSA | 624.86 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 230 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3131.79 |
| LogP ≤ 5 | 32.76 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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