C110H178Cl6N20O27 — CID 163631661
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate;6,7-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride (PubChem CID 163631661) has the molecular formula C110H178Cl6N20O27 and a molecular weight of 2425.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate;6,7-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride.
| Compound Name | (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate;6,7-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride |
|---|---|
| PubChem CID | 163631661 |
| Molecular Formula | C110H178Cl6N20O27 |
| Molecular Weight | 2425.46 g/mol |
| Exact Mass | 2421.13 |
| IUPAC Name | (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-6,7-dichloro-1H-indole-2-carboxamide;tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamate;6,7-dichloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-amino-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;dihydrochloride |
| SMILES | CC(C)(C)C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2ccc(Cl)c(Cl)c2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(N)=O.COC(=O)[C@@H](N)C[C@@H]1CCCNC1=O.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C.Cl.Cl.O=C(O)c1cc2ccc(Cl)c(Cl)c2[nH]1 |
| InChI | InChI=1S/C24H31Cl2N5O4.C21H37N3O6.C20H36N4O5.C15H28N4O3.C12H23NO4.C9H5Cl2NO2.C9H16N2O3.2ClH/c1-24(2,3)11-17(23(35)30-15(20(27)32)10-13-5-4-8-28-21(13)33)31-22(34)16-9-12-6-7-14(25)18(26)19(12)29-16;1-20(2,3)12-15(24-19(28)30-21(4,5)6)17(26)23-14(18(27)29-7)11-13-9-8-10-22-16(13)25;1-19(2,3)11-14(24-18(28)29-20(4,5)6)17(27)23-13(15(21)25)10-12-8-7-9-22-16(12)26;1-15(2,3)8-10(16)14(22)19-11(12(17)20)7-9-5-4-6-18-13(9)21;1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6;10-5-2-1-4-3-6(9(13)14)12-8(4)7(5)11;1-14-9(13)7(10)5-6-3-2-4-11-8(6)12;;/h6-7,9,13,15,17,29H,4-5,8,10-11H2,1-3H3,(H2,27,32)(H,28,33)(H,30,35)(H,31,34);13-15H,8-12H2,1-7H3,(H,22,25)(H,23,26)(H,24,28);12-14H,7-11H2,1-6H3,(H2,21,25)(H,22,26)(H,23,27)(H,24,28);9-11H,4-8,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22);8H,7H2,1-6H3,(H,13,16)(H,14,15);1-3,12H,(H,13,14);6-7H,2-5,10H2,1H3,(H,11,12);2*1H/t13-,15-,17-;13-,14-,15-;12-,13-,14-;9-,10-,11-;8-;;6-,7-;;/m00000.0../s1 |
| InChIKey | AHGIKRDVIADGKZ-ADSCJLIXSA-N |
| XLogP | 11.44 |
| TPSA | 746.08 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2425.46 |
| LogP ≤ 5 | 11.44 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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