C105H134I6N11O8S3- — CID 160683537
tert-butyl N-[(E,2S,5S)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate;(E,2S,5S)-1,6-diphenylhex-3-ene-2,5-diamine;methane;molecular iodine;1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-amino-1,6-diphenylhex-3-en-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(E,2S,5R,8S)-5-benzyl-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldec-3-en-2-yl]carbamate;triiodide;hydroiodide (PubChem CID 160683537) has the molecular formula C105H134I6N11O8S3- and a molecular weight of 2535.92 g/mol. Its IUPAC name is tert-butyl N-[(E,2S,5S)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate;(E,2S,5S)-1,6-diphenylhex-3-ene-2,5-diamine;methane;molecular iodine;1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-amino-1,6-diphenylhex-3-en-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(E,2S,5R,8S)-5-benzyl-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldec-3-en-2-yl]carbamate;triiodide;hydroiodide.
| Compound Name | tert-butyl N-[(E,2S,5S)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate;(E,2S,5S)-1,6-diphenylhex-3-ene-2,5-diamine;methane;molecular iodine;1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-amino-1,6-diphenylhex-3-en-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(E,2S,5R,8S)-5-benzyl-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldec-3-en-2-yl]carbamate;triiodide;hydroiodide |
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| PubChem CID | 160683537 |
| Molecular Formula | C105H134I6N11O8S3- |
| Molecular Weight | 2535.92 g/mol |
| Exact Mass | 2534.39 |
| IUPAC Name | tert-butyl N-[(E,2S,5S)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate;(E,2S,5S)-1,6-diphenylhex-3-ene-2,5-diamine;methane;molecular iodine;1,3-thiazol-5-ylmethyl N-[(E,2S,5S)-5-amino-1,6-diphenylhex-3-en-2-yl]carbamate;1,3-thiazol-5-ylmethyl N-[(E,2S,5R,8S)-5-benzyl-9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxo-1-phenyldec-3-en-2-yl]carbamate;triiodide;hydroiodide |
| SMILES | C.C.CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)CC(/C=C/[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1.C[C@H](/C=C/[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.I.II.I[I-]I.N[C@H](/C=C/[C@@H](N)Cc1ccccc1)Cc1ccccc1.N[C@H](/C=C/[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |
| InChI | InChI=1S/C38H47N5O4S2.C24H31NO2.C23H25N3O2S.C18H22N2.2CH4.I3.I2.HI/c1-26(2)35(42-37(45)43(5)22-32-24-48-36(40-32)27(3)4)34(44)20-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)41-38(46)47-23-33-21-39-25-49-33;1-19(17-20-11-7-5-8-12-20)15-16-22(18-21-13-9-6-10-14-21)25-23(26)27-24(2,3)4;24-20(13-18-7-3-1-4-8-18)11-12-21(14-19-9-5-2-6-10-19)26-23(27)28-16-22-15-25-17-29-22;19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;;;1-3-2;1-2;/h6-17,21,24-27,30-31,35H,18-20,22-23H2,1-5H3,(H,41,46)(H,42,45);5-16,19,22H,17-18H2,1-4H3,(H,25,26);1-12,15,17,20-21H,13-14,16,24H2,(H,26,27);1-12,17-18H,13-14,19-20H2;2*1H4;;;1H/q;;;;;;-1;;/b17-16+;16-15+;2*12-11+;;;;;/t30?,31-,35+;19-,22-;20-,21-;17-,18-;;;;;/m1111...../s1 |
| InChIKey | HXEVXILSDWZFKS-GOJQIBCASA-N |
| XLogP | 22.58 |
| TPSA | 281.13 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 133 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2535.92 |
| LogP ≤ 5 | 22.58 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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