C127H142N12O18S2 — CID 90900815
tert-butyl N-[[2-[2-(furan-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(5-imidazol-1-ylpentanoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[2-(4-methylsulfonylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 90900815) has the molecular formula C127H142N12O18S2 and a molecular weight of 2188.73 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-(furan-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(5-imidazol-1-ylpentanoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[2-(4-methylsulfonylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
| Compound Name | tert-butyl N-[[2-[2-(furan-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(5-imidazol-1-ylpentanoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[2-(4-methylsulfonylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate |
|---|---|
| PubChem CID | 90900815 |
| Molecular Formula | C127H142N12O18S2 |
| Molecular Weight | 2188.73 g/mol |
| Exact Mass | 2187.00 |
| IUPAC Name | tert-butyl N-[[2-[2-(furan-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(5-imidazol-1-ylpentanoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-[2-(4-methylsulfonylphenyl)ethylcarbamoyl]phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(pyridin-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate;tert-butyl N-[[2-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]phenyl]methyl]carbamate |
| SMILES | CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)CCCCn1ccnc1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccc(S(C)(=O)=O)cc1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccccn1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1ccco1.CC(C)(C)OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCc1cccs1 |
| InChI | InChI=1S/C28H32N2O5S.C26H31N3O3.C25H27N3O3.C24H26N2O4.C24H26N2O3S/c1-28(2,3)35-27(32)30-19-21-9-5-6-10-23(21)24-11-7-8-12-25(24)26(31)29-18-17-20-13-15-22(16-14-20)36(4,33)34;1-26(2,3)32-25(31)28-18-20-10-4-5-11-21(20)22-12-6-7-13-23(22)24(30)14-8-9-16-29-17-15-27-19-29;1-25(2,3)31-24(30)28-16-18-10-4-5-12-20(18)21-13-6-7-14-22(21)23(29)27-17-19-11-8-9-15-26-19;1-24(2,3)30-23(28)26-15-17-9-4-5-11-19(17)20-12-6-7-13-21(20)22(27)25-16-18-10-8-14-29-18;1-24(2,3)29-23(28)26-15-17-9-4-5-11-19(17)20-12-6-7-13-21(20)22(27)25-16-18-10-8-14-30-18/h5-16H,17-19H2,1-4H3,(H,29,31)(H,30,32);4-7,10-13,15,17,19H,8-9,14,16,18H2,1-3H3,(H,28,31);4-15H,16-17H2,1-3H3,(H,27,29)(H,28,30);2*4-14H,15-16H2,1-3H3,(H,25,27)(H,26,28) |
| InChIKey | FVSNLYZYUPPWFU-UHFFFAOYSA-N |
| XLogP | 25.36 |
| TPSA | 403.11 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 159 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2188.73 |
| LogP ≤ 5 | 25.36 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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