C125H140Cl8F7LiN25O26+ — CID 167652372
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-chloro-4-fluoro-1H-indole-2-carboxamide;6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-fluorobenzaldehyde;6-chloro-4-fluoro-1H-indole-2-carboxylic acid;imino-(2-methoxy-2-oxoethyl)iminoazanium;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (Z)-2-azido-3-(4-chloro-2-fluorophenyl)prop-2-enoate;methyl (2S)-2-[[(2S)-2-[(6-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide;hydrochloride (PubChem CID 167652372) has the molecular formula C125H140Cl8F7LiN25O26+ and a molecular weight of 2832.19 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-chloro-4-fluoro-1H-indole-2-carboxamide;6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-fluorobenzaldehyde;6-chloro-4-fluoro-1H-indole-2-carboxylic acid;imino-(2-methoxy-2-oxoethyl)iminoazanium;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (Z)-2-azido-3-(4-chloro-2-fluorophenyl)prop-2-enoate;methyl (2S)-2-[[(2S)-2-[(6-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-chloro-4-fluoro-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-chloro-4-fluoro-1H-indole-2-carboxamide;6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-fluorobenzaldehyde;6-chloro-4-fluoro-1H-indole-2-carboxylic acid;imino-(2-methoxy-2-oxoethyl)iminoazanium;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (Z)-2-azido-3-(4-chloro-2-fluorophenyl)prop-2-enoate;methyl (2S)-2-[[(2S)-2-[(6-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide;hydrochloride |
|---|---|
| PubChem CID | 167652372 |
| Molecular Formula | C125H140Cl8F7LiN25O26+ |
| Molecular Weight | 2832.19 g/mol |
| Exact Mass | 2826.80 |
| 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-chloro-4-fluoro-1H-indole-2-carboxamide;6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluoro-1H-indole-2-carboxamide;4-chloro-2-fluorobenzaldehyde;6-chloro-4-fluoro-1H-indole-2-carboxylic acid;imino-(2-methoxy-2-oxoethyl)iminoazanium;methane;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (Z)-2-azido-3-(4-chloro-2-fluorophenyl)prop-2-enoate;methyl (2S)-2-[[(2S)-2-[(6-chloro-4-fluoro-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl 6-chloro-4-fluoro-1H-indole-2-carboxylate;hydroxide;hydrochloride |
| SMILES | C.COC(=O)/C(=C/c1ccc(Cl)cc1F)N=[N+]=[N-].COC(=O)CN=[N+]=N.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)c1cc2c(F)cc(Cl)cc2[nH]1.COC(=O)c1cc2c(F)cc(Cl)cc2[nH]1.Cl.N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(F)cc(Cl)cc2[nH]1.NC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(F)cc(Cl)cc2[nH]1.O=C(O)c1cc2c(F)cc(Cl)cc2[nH]1.O=Cc1ccc(Cl)cc1F.[Li+].[OH-] |
| InChI | InChI=1S/C24H28ClFN4O5.C23H27ClFN5O4.C23H25ClFN5O3.C15H25N3O4.C10H7ClFN3O2.C10H7ClFNO2.C9H5ClFNO2.C7H4ClFO.C3H6N3O2.CH4.ClH.Li.H2O/c1-35-24(34)20(8-13-3-2-6-27-21(13)31)30-22(32)18(7-12-4-5-12)29-23(33)19-11-15-16(26)9-14(25)10-17(15)28-19;24-13-8-15(25)14-10-19(28-16(14)9-13)23(34)30-18(6-11-3-4-11)22(33)29-17(20(26)31)7-12-2-1-5-27-21(12)32;24-14-8-17(25)16-10-20(29-18(16)9-14)23(33)30-19(6-12-3-4-12)22(32)28-15(11-26)7-13-2-1-5-27-21(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;1-17-10(16)9(14-15-13)4-6-2-3-7(11)5-8(6)12;1-15-10(14)9-4-6-7(12)2-5(11)3-8(6)13-9;10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4;8-6-2-1-5(4-10)7(9)3-6;1-8-3(7)2-5-6-4;;;;/h9-13,18,20,28H,2-8H2,1H3,(H,27,31)(H,29,33)(H,30,32);8-12,17-18,28H,1-7H2,(H2,26,31)(H,27,32)(H,29,33)(H,30,34);8-10,12-13,15,19,29H,1-7H2,(H,27,31)(H,28,32)(H,30,33);9-12H,2-8,16H2,1H3,(H,17,19)(H,18,20);2-5H,1H3;2-4,13H,1H3;1-3,12H,(H,13,14);1-4H;4H,2H2,1H3;1H4;1H;;1H2/q;;;;;;;;+1;;;+1;/p-1/b;;;;9-4-;;;;;;;;/t13-,18-,20-;12-,17-,18-;13-,15-,19-;10-,11-,12-;;;;;;;;;/m0000........./s1 |
| InChIKey | CKBNNUQRLCNAHT-PUDQDULWSA-M |
| XLogP | 15.25 |
| TPSA | 806.89 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 192 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2832.19 |
| LogP ≤ 5 | 15.25 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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