C127H188N8O12S5 — CID 161051452
tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine (PubChem CID 161051452) has the molecular formula C127H188N8O12S5 and a molecular weight of 2179.28 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine.
| Compound Name | tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine |
|---|---|
| PubChem CID | 161051452 |
| Molecular Formula | C127H188N8O12S5 |
| Molecular Weight | 2179.28 g/mol |
| Exact Mass | 2177.30 |
| IUPAC Name | tert-butyl N-[1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-yl]carbamate;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]-2,3-dihydroindole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]indole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrazole;1-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-3-amine |
| SMILES | CC(C)(C)OC(=O)NC1CCN(c2ccc(CCC3CCC(CS(=O)(=O)C(C)(C)C)CC3)cc2)C1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3ccc4ccccc43)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(-n3cccn3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCC(N)C3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(N3CCc4ccccc43)cc2)CC1 |
| InChI | InChI=1S/C28H46N2O4S.C27H37NO2S.C27H35NO2S.C23H38N2O2S.C22H32N2O2S/c1-27(2,3)34-26(31)29-24-17-18-30(19-24)25-15-13-22(14-16-25)8-7-21-9-11-23(12-10-21)20-35(32,33)28(4,5)6;2*1-27(2,3)31(29,30)20-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)28-19-18-24-6-4-5-7-26(24)28;1-23(2,3)28(26,27)17-20-8-6-18(7-9-20)4-5-19-10-12-22(13-11-19)25-15-14-21(24)16-25;1-22(2,3)27(25,26)17-20-9-7-18(8-10-20)5-6-19-11-13-21(14-12-19)24-16-4-15-23-24/h13-16,21,23-24H,7-12,17-20H2,1-6H3,(H,29,31);4-7,14-17,21,23H,8-13,18-20H2,1-3H3;4-7,14-19,21,23H,8-13,20H2,1-3H3;10-13,18,20-21H,4-9,14-17,24H2,1-3H3;4,11-16,18,20H,5-10,17H2,1-3H3 |
| InChIKey | UCEQGXAQMALXLF-UHFFFAOYSA-N |
| XLogP | 27.66 |
| TPSA | 267.52 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 152 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2179.28 |
| LogP ≤ 5 | 27.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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