C107H139ClN12O19 — CID 161159061
tert-butyl (3R)-3-[[(2S)-7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 161159061) has the molecular formula C107H139ClN12O19 and a molecular weight of 1932.81 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate.
| Compound Name | tert-butyl (3R)-3-[[(2S)-7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 161159061 |
| Molecular Formula | C107H139ClN12O19 |
| Molecular Weight | 1932.81 g/mol |
| Exact Mass | 1931.00 |
| IUPAC Name | tert-butyl (3R)-3-[[(2S)-7-chloro-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2S)-2-methyl-3-oxo-2-phenyl-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate |
| SMILES | CC(C)N(C(=O)c1ccc2c(c1)N(CCNC(=O)OCc1ccccc1)C(=O)[C@](C)(c1ccccc1)O2)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CCC(=O)NCCN1C(=O)[C@](C)(c2ccccc2)Oc2cc(Cl)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21.CCC(=O)NCCN1C(=O)[C@](C)(c2ccccc2)Oc2ccc(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)cc21 |
| InChI | InChI=1S/C39H48N4O7.C34H45ClN4O6.C34H46N4O6/c1-27(2)43(31-18-13-22-41(25-31)37(47)50-38(3,4)5)34(44)29-19-20-33-32(24-29)42(35(45)39(6,49-33)30-16-11-8-12-17-30)23-21-40-36(46)48-26-28-14-9-7-10-15-28;1-8-29(40)36-16-18-38-27-19-25(26(35)20-28(27)44-34(7,31(38)42)23-13-10-9-11-14-23)30(41)39(22(2)3)24-15-12-17-37(21-24)32(43)45-33(4,5)6;1-8-29(39)35-18-20-37-27-21-24(16-17-28(27)43-34(7,31(37)41)25-13-10-9-11-14-25)30(40)38(23(2)3)26-15-12-19-36(22-26)32(42)44-33(4,5)6/h7-12,14-17,19-20,24,27,31H,13,18,21-23,25-26H2,1-6H3,(H,40,46);9-11,13-14,19-20,22,24H,8,12,15-18,21H2,1-7H3,(H,36,40);9-11,13-14,16-17,21,23,26H,8,12,15,18-20,22H2,1-7H3,(H,35,39)/t31-,39+;24-,34+;26-,34+/m111/s1 |
| InChIKey | UPRMDIKZPVFATN-XZDHLAJBSA-N |
| XLogP | 17.36 |
| TPSA | 334.70 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 139 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1932.81 |
| LogP ≤ 5 | 17.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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