C114H127Br6ClF5LiN20O23 — CID 163767086
lithium;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-3-fluoro-1H-indole-2-carboxamide;6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-fluoro-1H-indole-2-carboxamide;6-bromo-3-fluoro-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(6-bromo-3-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-bromo-3-fluoro-1H-indole-2-carboxylate;methyl 6-bromo-1H-indole-2-carboxylate;hydroxide;hydrochloride (PubChem CID 163767086) has the molecular formula C114H127Br6ClF5LiN20O23 and a molecular weight of 2762.19 g/mol. Its IUPAC name is lithium;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-3-fluoro-1H-indole-2-carboxamide;6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-fluoro-1H-indole-2-carboxamide;6-bromo-3-fluoro-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(6-bromo-3-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-bromo-3-fluoro-1H-indole-2-carboxylate;methyl 6-bromo-1H-indole-2-carboxylate;hydroxide;hydrochloride.
| Compound Name | lithium;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-3-fluoro-1H-indole-2-carboxamide;6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-fluoro-1H-indole-2-carboxamide;6-bromo-3-fluoro-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(6-bromo-3-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-bromo-3-fluoro-1H-indole-2-carboxylate;methyl 6-bromo-1H-indole-2-carboxylate;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 163767086 |
| Molecular Formula | C114H127Br6ClF5LiN20O23 |
| Molecular Weight | 2762.19 g/mol |
| Exact Mass | 2754.43 |
| IUPAC Name | lithium;N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-6-bromo-3-fluoro-1H-indole-2-carboxamide;6-bromo-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-fluoro-1H-indole-2-carboxamide;6-bromo-3-fluoro-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(6-bromo-3-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-bromo-3-fluoro-1H-indole-2-carboxylate;methyl 6-bromo-1H-indole-2-carboxylate;hydroxide;hydrochloride |
| SMILES | COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](N)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1[nH]c2cc(Br)ccc2c1F.COC(=O)c1[nH]c2cc(Br)ccc2c1F.COC(=O)c1cc2ccc(Br)cc2[nH]1.Cl.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1[nH]c2cc(Br)ccc2c1F.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1[nH]c2cc(Br)ccc2c1F.O=C(O)c1[nH]c2cc(Br)ccc2c1F.[Li+].[OH-] |
| InChI | InChI=1S/C24H28BrFN4O5.C23H27BrFN5O4.C23H25BrFN5O3.C15H25N3O4.C10H7BrFNO2.C10H8BrNO2.C9H5BrFNO2.ClH.Li.H2O/c1-35-24(34)18(10-13-3-2-8-27-21(13)31)30-22(32)17(9-12-4-5-12)29-23(33)20-19(26)15-7-6-14(25)11-16(15)28-20;24-13-5-6-14-15(10-13)28-19(18(14)25)23(34)30-17(8-11-3-4-11)22(33)29-16(20(26)31)9-12-2-1-7-27-21(12)32;24-14-5-6-16-17(10-14)29-20(19(16)25)23(33)30-18(8-12-3-4-12)22(32)28-15(11-26)9-13-2-1-7-27-21(13)31;1-22-15(21)12(8-10-3-2-6-17-13(10)19)18-14(20)11(16)7-9-4-5-9;1-15-10(14)9-8(12)6-3-2-5(11)4-7(6)13-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;10-4-1-2-5-6(3-4)12-8(7(5)11)9(13)14;;;/h6-7,11-13,17-18,28H,2-5,8-10H2,1H3,(H,27,31)(H,29,33)(H,30,32);5-6,10-12,16-17,28H,1-4,7-9H2,(H2,26,31)(H,27,32)(H,29,33)(H,30,34);5-6,10,12-13,15,18,29H,1-4,7-9H2,(H,27,31)(H,28,32)(H,30,33);9-12H,2-8,16H2,1H3,(H,17,19)(H,18,20);2-4,13H,1H3;2-5,12H,1H3;1-3,12H,(H,13,14);1H;;1H2/q;;;;;;;;+1;/p-1/t13-,17-,18-;12-,16-,17-;13-,15-,18-;10-,11-,12-;;;;;;/m0000....../s1 |
| InChIKey | SFHBMAHTACOLBF-NLTGJHATSA-M |
| XLogP | 12.57 |
| TPSA | 680.24 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 170 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2762.19 |
| LogP ≤ 5 | 12.57 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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