C129H154F6N12O20 — CID 161412210
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 161412210) has the molecular formula C129H154F6N12O20 and a molecular weight of 2306.70 g/mol. Its IUPAC name is 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid.
| Compound Name | 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid |
|---|---|
| PubChem CID | 161412210 |
| Molecular Formula | C129H154F6N12O20 |
| Molecular Weight | 2306.70 g/mol |
| Exact Mass | 2305.13 |
| IUPAC Name | 3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-butoxycarbonylphenyl)carbamoyl-(cyclohexylmethyl)amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-tert-butylcyclohexyl)-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[(4-methylcyclohexyl)-[(4-phenylphenyl)carbamoyl]amino]methyl]benzoyl]amino]propanoic acid |
| SMILES | CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.CC1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(-c3ccccc3)cc2)CC1.CCCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(C(=O)NCCC(=O)O)cc2)CC2CCCCC2)cc1 |
| InChI | InChI=1S/C38H45N3O6.C31H35N3O4.C30H35F6N3O4.C30H39N3O6/c1-38(2,3)27-16-18-28(19-17-27)41(23-25-12-14-26(15-13-25)36(45)39-21-20-35(43)44)34(42)22-40-37(46)47-24-33-31-10-6-4-8-29(31)30-9-5-7-11-32(30)33;1-22-7-17-28(18-8-22)34(21-23-9-11-26(12-10-23)30(37)32-20-19-29(35)36)31(38)33-27-15-13-25(14-16-27)24-5-3-2-4-6-24;1-28(2,3)20-8-10-24(11-9-20)39(17-18-4-6-19(7-5-18)26(42)37-13-12-25(40)41)27(43)38-23-15-21(29(31,32)33)14-22(16-23)30(34,35)36;1-2-3-19-39-29(37)25-13-15-26(16-14-25)32-30(38)33(20-22-7-5-4-6-8-22)21-23-9-11-24(12-10-23)28(36)31-18-17-27(34)35/h4-15,27-28,33H,16-24H2,1-3H3,(H,39,45)(H,40,46)(H,43,44);2-6,9-16,22,28H,7-8,17-21H2,1H3,(H,32,37)(H,33,38)(H,35,36);4-7,14-16,20,24H,8-13,17H2,1-3H3,(H,37,42)(H,38,43)(H,40,41);9-16,22H,2-8,17-21H2,1H3,(H,31,36)(H,32,38)(H,34,35) |
| InChIKey | VVPQRSKCEHQBLZ-UHFFFAOYSA-N |
| XLogP | 25.56 |
| TPSA | 447.56 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2306.70 |
| LogP ≤ 5 | 25.56 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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