C114H149Cl5N20O26 — CID 167540175
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-4-methoxy-1H-indole-2-carboxamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;7-chloro-4-methoxy-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-[(7-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride (PubChem CID 167540175) has the molecular formula C114H149Cl5N20O26 and a molecular weight of 2392.82 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-4-methoxy-1H-indole-2-carboxamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;7-chloro-4-methoxy-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-[(7-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride.
| Compound Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-4-methoxy-1H-indole-2-carboxamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;7-chloro-4-methoxy-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-[(7-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride |
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| PubChem CID | 167540175 |
| Molecular Formula | C114H149Cl5N20O26 |
| Molecular Weight | 2392.82 g/mol |
| Exact Mass | 2388.94 |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-7-chloro-4-methoxy-1H-indole-2-carboxamide;7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;7-chloro-4-methoxy-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-[(7-chloro-4-methoxy-1H-indole-2-carbonyl)amino]-3-cyclopropylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate;hydrochloride |
| SMILES | COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](C)CC1CC1.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(OC)ccc(Cl)c2[nH]1.COc1ccc(Cl)c2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(N)=O)cc12.COc1ccc(Cl)c2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)cc12.COc1ccc(Cl)c2[nH]c(C(=O)O)cc12.Cl |
| InChI | InChI=1S/C25H31ClN4O6.C24H30ClN5O5.C24H28ClN5O4.C16H26N2O4.C15H25N3O4.C10H8ClNO3.ClH/c1-35-20-8-7-16(26)21-15(20)12-18(28-21)24(33)29-17(10-13-5-6-13)23(32)30-19(25(34)36-2)11-14-4-3-9-27-22(14)31;1-35-19-7-6-15(25)20-14(19)11-18(28-20)24(34)30-17(9-12-4-5-12)23(33)29-16(21(26)31)10-13-3-2-8-27-22(13)32;1-34-20-7-6-17(25)21-16(20)11-19(29-21)24(33)30-18(9-13-4-5-13)23(32)28-15(12-26)10-14-3-2-8-27-22(14)31;1-10(8-11-5-6-11)14(19)18-13(16(21)22-2)9-12-4-3-7-17-15(12)20;1-22-15(21)12(8-10-3-2-6-17-13(10)19)18-14(20)11(16)7-9-4-5-9;1-15-8-3-2-6(11)9-5(8)4-7(12-9)10(13)14;/h7-8,12-14,17,19,28H,3-6,9-11H2,1-2H3,(H,27,31)(H,29,33)(H,30,32);6-7,11-13,16-17,28H,2-5,8-10H2,1H3,(H2,26,31)(H,27,32)(H,29,33)(H,30,34);6-7,11,13-15,18,29H,2-5,8-10H2,1H3,(H,27,31)(H,28,32)(H,30,33);10-13H,3-9H2,1-2H3,(H,17,20)(H,18,19);9-12H,2-8,16H2,1H3,(H,17,19)(H,18,20);2-4,12H,1H3,(H,13,14);1H/t14-,17-,19-;13-,16-,17-;14-,15-,18-;10-,12-,13-;10-,11-,12-;;/m00000../s1 |
| InChIKey | OQNNZRGKZMJAGP-IQBNCEBNSA-N |
| XLogP | 10.20 |
| TPSA | 687.48 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 165 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2392.82 |
| LogP ≤ 5 | 10.20 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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