C137H161F3N10O11S2 — CID 162025491
N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2R)-3-[3-[(2R)-2-(4-fluorophenyl)cyclopropyl]propylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide;N-[(2S)-7-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-phenylbenzamide;N-[(2S)-3-[3-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]propylamino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide (PubChem CID 162025491) has the molecular formula C137H161F3N10O11S2 and a molecular weight of 2244.98 g/mol. Its IUPAC name is N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2R)-3-[3-[(2R)-2-(4-fluorophenyl)cyclopropyl]propylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide;N-[(2S)-7-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-phenylbenzamide;N-[(2S)-3-[3-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]propylamino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide.
| Compound Name | N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2R)-3-[3-[(2R)-2-(4-fluorophenyl)cyclopropyl]propylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide;N-[(2S)-7-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-phenylbenzamide;N-[(2S)-3-[3-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]propylamino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide |
|---|---|
| PubChem CID | 162025491 |
| Molecular Formula | C137H161F3N10O11S2 |
| Molecular Weight | 2244.98 g/mol |
| Exact Mass | 2243.17 |
| IUPAC Name | N-[(2R)-1-(4-ethylpiperazin-1-yl)-3-[3-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]propylsulfonyl]-1-oxopropan-2-yl]-4-phenylbenzamide;N-[(2R)-3-[3-[(2R)-2-(4-fluorophenyl)cyclopropyl]propylsulfanyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-4-phenylbenzamide;N-[(2S)-7-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]-4-phenylbenzamide;N-[(2S)-3-[3-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]propylamino]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylbenzamide |
| SMILES | CC1(CCCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCCC2)C[C@H]1c1ccc(F)cc1.CCN1CCN(C(=O)[C@H](CS(=O)(=O)CCCC2(C)C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1.COc1ccc([C@@H]2CC2(C)CCCNC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCCC2)cc1.O=C(N[C@@H](CSCCCC1C[C@H]1c1ccc(F)cc1)C(=O)N1CCCCC1)c1ccc(-c2ccccc2)cc1 |
| InChI | InChI=1S/C35H42FN3O4S.C35H41FN2O2.C34H41N3O3.C33H37FN2O2S/c1-3-38-19-21-39(22-20-38)34(41)32(37-33(40)29-12-10-27(11-13-29)26-8-5-4-6-9-26)25-44(42,43)23-7-18-35(2)24-31(35)28-14-16-30(36)17-15-28;1-35(25-31(35)28-18-20-30(36)21-19-28)22-8-3-7-13-32(34(40)38-23-9-4-10-24-38)37-33(39)29-16-14-27(15-17-29)26-11-5-2-6-12-26;1-34(23-30(34)27-15-17-29(40-2)18-16-27)19-8-20-35-24-31(33(39)37-21-6-7-22-37)36-32(38)28-13-11-26(12-14-28)25-9-4-3-5-10-25;34-29-17-15-26(16-18-29)30-22-28(30)10-7-21-39-23-31(33(38)36-19-5-2-6-20-36)35-32(37)27-13-11-25(12-14-27)24-8-3-1-4-9-24/h4-6,8-17,31-32H,3,7,18-25H2,1-2H3,(H,37,40);2,5-6,11-12,14-21,31-32H,3-4,7-10,13,22-25H2,1H3,(H,37,39);3-5,9-18,30-31,35H,6-8,19-24H2,1-2H3,(H,36,38);1,3-4,8-9,11-18,28,30-31H,2,5-7,10,19-23H2,(H,35,37)/t2*31-,32-,35?;30-,31-,34?;28?,30-,31-/m0000/s1 |
| InChIKey | YVHWPVATSAAVGC-WRXRVAJSSA-N |
| XLogP | 25.46 |
| TPSA | 256.28 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 163 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2244.98 |
| LogP ≤ 5 | 25.46 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|