C104H132N16O30 — CID 91271702
tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid (PubChem CID 91271702) has the molecular formula C104H132N16O30 and a molecular weight of 2086.28 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid.
| Compound Name | tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid |
|---|---|
| PubChem CID | 91271702 |
| Molecular Formula | C104H132N16O30 |
| Molecular Weight | 2086.28 g/mol |
| Exact Mass | 2084.93 |
| IUPAC Name | tert-butyl 3-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;tert-butyl 3-[[2-[[2-[9H-fluoren-9-ylmethoxycarbonyl-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoate;3-[[2-[[2-[ethyl-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]-4-oxo-4-(2-oxopropylamino)butanoic acid |
| SMILES | CC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)CNC(=O)C(CC(=O)OC(C)(C)C)NC(=O)CNC(=O)CN(CNC(=O)OC(C)(C)C)C(=O)OCC1c2ccccc2-c2ccccc21.CCN(CC(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(C)=O)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 |
| InChI | InChI=1S/C38H50N6O11.C36H47N5O10.C30H35N5O9/c1-23(45)17-40-34(50)29(16-33(49)54-37(2,3)4)43-30(46)18-39-31(47)20-44(22-42-36(52)55-38(5,6)7)32(48)19-41-35(51)53-21-28-26-14-10-8-12-24(26)25-13-9-11-15-27(25)28;1-22(42)17-38-32(46)28(16-31(45)50-35(2,3)4)40-29(43)18-37-30(44)19-41(21-39-33(47)51-36(5,6)7)34(48)49-20-27-25-14-10-8-12-23(25)24-13-9-11-15-26(24)27;1-3-35(16-26(38)31-14-25(37)34-24(12-28(40)41)29(42)32-13-18(2)36)27(39)15-33-30(43)44-17-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h8-15,28-29H,16-22H2,1-7H3,(H,39,47)(H,40,50)(H,41,51)(H,42,52)(H,43,46);8-15,27-28H,16-21H2,1-7H3,(H,37,44)(H,38,46)(H,39,47)(H,40,43);4-11,23-24H,3,12-17H2,1-2H3,(H,31,38)(H,32,42)(H,33,43)(H,34,37)(H,40,41) |
| InChIKey | FAXNIBFVPNZYKX-UHFFFAOYSA-N |
| XLogP | 4.79 |
| TPSA | 626.49 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 150 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2086.28 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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