C124H189Cl4N21O33 — CID 163820456
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride (PubChem CID 163820456) has the molecular formula C124H189Cl4N21O33 and a molecular weight of 2643.80 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride.
| Compound Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride |
|---|---|
| PubChem CID | 163820456 |
| Molecular Formula | C124H189Cl4N21O33 |
| Molecular Weight | 2643.80 g/mol |
| Exact Mass | 2640.25 |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-7-chloro-1H-indole-2-carboxamide;7-chloro-1H-indole-2-carboxylic acid;(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;methyl (2S)-2-[[(2S)-2-amino-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-2-[(7-chloro-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;hydrochloride |
| SMILES | CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.CC(C)(C)C[C@H](NC(=O)c1cc2cccc(Cl)c2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O.COC(=O)[C@@H](N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OC(C)(C)C.COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1cc2cccc(Cl)c2[nH]1.Cl.O=C(O)c1cc2cccc(Cl)c2[nH]1 |
| InChI | InChI=1S/C24H31ClN4O5.C23H30ClN5O4.C20H35N3O6.C15H27N3O4.C13H22N2O5.C12H23NO4.C9H6ClNO2.C8H14N2O3.ClH/c1-24(2,3)12-18(29-21(31)16-10-13-6-5-7-15(25)19(13)27-16)22(32)28-17(23(33)34-4)11-14-8-9-26-20(14)30;1-23(2,3)11-17(22(33)28-15(19(25)30)10-13-7-8-26-20(13)31)29-21(32)16-9-12-5-4-6-14(24)18(12)27-16;1-19(2,3)11-14(23-18(27)29-20(4,5)6)16(25)22-13(17(26)28-7)10-12-8-9-21-15(12)24;1-15(2,3)8-10(16)13(20)18-11(14(21)22-4)7-9-5-6-17-12(9)19;1-13(2,3)20-12(18)15-9(11(17)19-4)7-8-5-6-14-10(8)16;1-11(2,3)7-8(9(14)15)13-10(16)17-12(4,5)6;10-6-3-1-2-5-4-7(9(12)13)11-8(5)6;1-13-8(12)6(9)4-5-2-3-10-7(5)11;/h5-7,10,14,17-18,27H,8-9,11-12H2,1-4H3,(H,26,30)(H,28,32)(H,29,31);4-6,9,13,15,17,27H,7-8,10-11H2,1-3H3,(H2,25,30)(H,26,31)(H,28,33)(H,29,32);12-14H,8-11H2,1-7H3,(H,21,24)(H,22,25)(H,23,27);9-11H,5-8,16H2,1-4H3,(H,17,19)(H,18,20);8-9H,5-7H2,1-4H3,(H,14,16)(H,15,18);8H,7H2,1-6H3,(H,13,16)(H,14,15);1-4,11H,(H,12,13);5-6H,2-4,9H2,1H3,(H,10,11);1H/t14-,17-,18-;13-,15-,17-;12-,13-,14-;9-,10-,11-;8-,9-;8-;;5-,6-;/m000000.0./s1 |
| InChIKey | VIPDWUBCNRYIMI-RAYDNIPQSA-N |
| XLogP | 10.76 |
| TPSA | 812.79 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2643.80 |
| LogP ≤ 5 | 10.76 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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