C133H174ClN9O30 — CID 159480290
tert-butyl (6S)-2-[[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)quinolin-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate (PubChem CID 159480290) has the molecular formula C133H174ClN9O30 and a molecular weight of 2414.34 g/mol. Its IUPAC name is tert-butyl (6S)-2-[[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)quinolin-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate.
| Compound Name | tert-butyl (6S)-2-[[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)quinolin-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate |
|---|---|
| PubChem CID | 159480290 |
| Molecular Formula | C133H174ClN9O30 |
| Molecular Weight | 2414.34 g/mol |
| Exact Mass | 2412.21 |
| IUPAC Name | tert-butyl (6S)-2-[[3-chloro-4-methoxy-5-(3-methoxypropoxy)phenyl]methyl-cyclopropylcarbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)naphthalen-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate;tert-butyl (6S)-2-[cyclopropyl-[[4-(3-methoxypropoxy)quinolin-2-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate |
| SMILES | COCCCOc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)cc(Cl)c1OC.COCCCOc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)cc2ccccc12.COCCCOc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)ccc1OC.COCCCOc1cc(CN(C(=O)C2CN(C(=O)OC(C)(C)C)C[C@@H](COc3ccccc3)O2)C2CC2)nc2ccccc12 |
| InChI | InChI=1S/C35H44N2O7.C34H43N3O7.C32H43ClN2O8.C32H44N2O8/c1-35(2,3)44-34(39)36-22-29(24-42-28-12-6-5-7-13-28)43-32(23-36)33(38)37(27-15-16-27)21-25-19-26-11-8-9-14-30(26)31(20-25)41-18-10-17-40-4;1-34(2,3)44-33(39)36-21-27(23-42-26-11-6-5-7-12-26)43-31(22-36)32(38)37(25-15-16-25)20-24-19-30(41-18-10-17-40-4)28-13-8-9-14-29(28)35-24;1-32(2,3)43-31(37)34-19-25(21-41-24-10-7-6-8-11-24)42-28(20-34)30(36)35(23-12-13-23)18-22-16-26(33)29(39-5)27(17-22)40-15-9-14-38-4;1-32(2,3)42-31(36)33-20-26(22-40-25-10-7-6-8-11-25)41-29(21-33)30(35)34(24-13-14-24)19-23-12-15-27(38-5)28(18-23)39-17-9-16-37-4/h5-9,11-14,19-20,27,29,32H,10,15-18,21-24H2,1-4H3;5-9,11-14,19,25,27,31H,10,15-18,20-23H2,1-4H3;6-8,10-11,16-17,23,25,28H,9,12-15,18-21H2,1-5H3;6-8,10-12,15,18,24,26,29H,9,13-14,16-17,19-22H2,1-5H3/t29-,32?;27-,31?;25-,28?;26-,29?/m0000/s1 |
| InChIKey | LWXMFEDACKCFSE-LRSGXHTNSA-N |
| XLogP | 21.08 |
| TPSA | 378.43 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 173 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2414.34 |
| LogP ≤ 5 | 21.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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