C169H230FN15O31 — CID 159200720
tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate (PubChem CID 159200720) has the molecular formula C169H230FN15O31 and a molecular weight of 2986.77 g/mol. Its IUPAC name is tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate.
| Compound Name | tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate |
|---|---|
| PubChem CID | 159200720 |
| Molecular Formula | C169H230FN15O31 |
| Molecular Weight | 2986.77 g/mol |
| Exact Mass | 2984.69 |
| IUPAC Name | tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate |
| SMILES | CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)OCc1ccccc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@@H](CCc1ccccc1)NC(=O)Oc1ccc(F)cc1)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)[C@H](N)CCc1ccccc1)C(O)c1nc2ccccc2o1 |
| InChI | InChI=1S/C49H64N4O9.C48H61FN4O9.C41H58N4O7.C31H47N3O6/c1-49(2,3)62-47(57)50-28-16-15-23-37(44(55)45-51-39-24-13-14-25-43(39)61-45)29-42(54)41-30-38(59-32-35-19-9-5-10-20-35)31-53(41)46(56)40(27-26-34-17-7-4-8-18-34)52-48(58)60-33-36-21-11-6-12-22-36;1-48(2,3)62-46(57)50-27-13-12-18-34(43(55)44-51-38-19-10-11-20-42(38)61-44)28-41(54)40-29-37(59-31-33-16-8-5-9-17-33)30-53(40)45(56)39(26-21-32-14-6-4-7-15-32)52-47(58)60-36-24-22-35(49)23-25-36;1-41(2,3)52-40(49)43-23-13-12-18-30(37(47)38-44-33-19-10-11-20-36(33)51-38)24-35(46)34-25-31(50-27-29-16-8-5-9-17-29)26-45(34)39(48)32(42)22-21-28-14-6-4-7-15-28;1-31(2,3)40-30(37)32-16-10-9-13-22(28(36)29-34-24-14-7-8-15-27(24)39-29)17-26(35)25-18-23(19-33-25)38-20-21-11-5-4-6-12-21/h4,6-8,11-14,17-18,21-22,24-25,35,37-38,40-41,44,55H,5,9-10,15-16,19-20,23,26-33H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,22-25,33-34,37,39-40,43,55H,5,8-9,12-13,16-18,21,26-31H2,1-3H3,(H,50,57)(H,52,58);4,6-7,10-11,14-15,19-20,29-32,34,37,47H,5,8-9,12-13,16-18,21-27,42H2,1-3H3,(H,43,49);7-8,14-15,21-23,25,28,33,36H,4-6,9-13,16-20H2,1-3H3,(H,32,37)/t37-,38-,40-,41+,44?;34-,37-,39-,40+,43?;30-,31-,32-,34+,37?;22-,23-,25+,28?/m1111/s1 |
| InChIKey | KPGDKMIRCJRDQL-LIGXHXKASA-N |
| XLogP | 29.37 |
| TPSA | 619.20 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 69 |
| Heavy Atoms | 216 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2986.77 |
| LogP ≤ 5 | 29.37 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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