C144H186Cl6FN21O25S — CID 163567380
(2R)-N-[(2S)-1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-chloro-1H-indole-2-carboxylic acid;bis((2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide);methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl thiohypofluorite;hydrochloride (PubChem CID 163567380) has the molecular formula C144H186Cl6FN21O25S and a molecular weight of 2874.98 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-chloro-1H-indole-2-carboxylic acid;bis((2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide);methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl thiohypofluorite;hydrochloride.
| Compound Name | (2R)-N-[(2S)-1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-chloro-1H-indole-2-carboxylic acid;bis((2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide);methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl thiohypofluorite;hydrochloride |
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| PubChem CID | 163567380 |
| Molecular Formula | C144H186Cl6FN21O25S |
| Molecular Weight | 2874.98 g/mol |
| Exact Mass | 2870.18 |
| IUPAC Name | (2R)-N-[(2S)-1-amino-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-1-oxopropan-2-yl]-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide;7-chloro-1H-indole-2-carboxylic acid;bis((2R)-4-(7-chloro-1H-indol-2-yl)-N-[(1S)-1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-2-(cyclopropylmethyl)-4-oxobutanamide);methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2R)-4-(7-chloro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)propanoate;methyl thiohypofluorite;hydrochloride |
| SMILES | CC1(C)CC(C[C@@H](C#N)NC(=O)[C@@H](CC(=O)c2cc3cccc(Cl)c3[nH]2)CC2CC2)C(=O)N1.CC1(C)CC(C[C@@H](C#N)NC(=O)[C@@H](CC(=O)c2cc3cccc(Cl)c3[nH]2)CC2CC2)C(=O)N1.CC1(C)CC(C[C@H](NC(=O)[C@@H](CC(=O)c2cc3cccc(Cl)c3[nH]2)CC2CC2)C(N)=O)C(=O)N1.COC(=O)[C@H](CC1CC(C)(C)NC1=O)NC(=O)[C@@H](C)CC1CC1.COC(=O)[C@H](CC1CC(C)(C)NC1=O)NC(=O)[C@@H](CC(=O)c1cc2cccc(Cl)c2[nH]1)CC1CC1.COC(=O)[C@H](CC1CC(C)(C)NC1=O)NC(=O)[C@@H](N)CC1CC1.CSF.Cl.O=C(O)c1cc2cccc(Cl)c2[nH]1 |
| InChI | InChI=1S/C26H32ClN3O5.C25H31ClN4O4.2C25H29ClN4O3.C17H28N2O4.C16H27N3O4.C9H6ClNO2.CH3FS.ClH/c1-26(2)13-17(24(33)30-26)11-20(25(34)35-3)29-23(32)16(9-14-7-8-14)12-21(31)19-10-15-5-4-6-18(27)22(15)28-19;1-25(2)12-16(24(34)30-25)10-19(22(27)32)29-23(33)15(8-13-6-7-13)11-20(31)18-9-14-4-3-5-17(26)21(14)28-18;2*1-25(2)12-17(24(33)30-25)9-18(13-27)28-23(32)16(8-14-6-7-14)11-21(31)20-10-15-4-3-5-19(26)22(15)29-20;1-10(7-11-5-6-11)14(20)18-13(16(22)23-4)8-12-9-17(2,3)19-15(12)21;1-16(2)8-10(13(20)19-16)7-12(15(22)23-3)18-14(21)11(17)6-9-4-5-9;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;1-3-2;/h4-6,10,14,16-17,20,28H,7-9,11-13H2,1-3H3,(H,29,32)(H,30,33);3-5,9,13,15-16,19,28H,6-8,10-12H2,1-2H3,(H2,27,32)(H,29,33)(H,30,34);2*3-5,10,14,16-18,29H,6-9,11-12H2,1-2H3,(H,28,32)(H,30,33);10-13H,5-9H2,1-4H3,(H,18,20)(H,19,21);9-12H,4-8,17H2,1-3H3,(H,18,21)(H,19,20);1-4,11H,(H,12,13);1H3;1H/t16-,17?,20+;15-,16?,19+;2*16-,17?,18+;10-,12?,13-;10?,11-,12-;;;/m111100.../s1 |
| InChIKey | WFAHXBRKCVJIJG-RNHLBESESA-N |
| XLogP | 20.74 |
| TPSA | 729.32 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2874.98 |
| LogP ≤ 5 | 20.74 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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