C118H169Cl2N15O32 — CID 163415741
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;dihydrochloride (PubChem CID 163415741) has the molecular formula C118H169Cl2N15O32 and a molecular weight of 2380.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;dihydrochloride.
| Compound Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;dihydrochloride |
|---|---|
| PubChem CID | 163415741 |
| Molecular Formula | C118H169Cl2N15O32 |
| Molecular Weight | 2380.63 g/mol |
| Exact Mass | 2378.14 |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide;(2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-[(4-methoxy-1H-indole-2-carbonyl)amino]propanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-[[(2S)-3-cyclopropyl-2-methylpropanoyl]amino]-3-[(1S)-2-oxocyclopentyl]propanoate;methyl (2S)-2-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate;dihydrochloride |
| SMILES | CC(C)(C)OC(=O)N[C@@H](CC1CC1)C(=O)O.COC(=O)[C@@H](C)C[C@@H]1CCNC1=O.COC(=O)[C@@H](N)C[C@@H]1CCNC1=O.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](C)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](N)CC1CC1.COC(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2c(OC)cccc2[nH]1.COc1cccc2[nH]c(C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]3CCCC3=O)C(N)=O)cc12.COc1cccc2[nH]c(C(=O)O)cc12.Cl.Cl |
| InChI | InChI=1S/C25H31N3O6.C24H30N4O5.C16H25NO4.C15H24N2O4.C11H19NO4.C10H9NO3.C9H15NO3.C8H14N2O3.2ClH/c1-33-22-8-4-6-17-16(22)13-19(26-17)24(31)27-18(11-14-9-10-14)23(30)28-20(25(32)34-2)12-15-5-3-7-21(15)29;1-33-21-7-3-5-16-15(21)12-19(26-16)24(32)28-18(10-13-8-9-13)23(31)27-17(22(25)30)11-14-4-2-6-20(14)29;1-10(8-11-6-7-11)15(19)17-13(16(20)21-2)9-12-4-3-5-14(12)18;1-21-15(20)12(8-10-3-2-4-13(10)18)17-14(19)11(16)7-9-5-6-9;1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7;1-14-9-4-2-3-7-6(9)5-8(11-7)10(12)13;1-6(9(12)13-2)5-7-3-4-10-8(7)11;1-13-8(12)6(9)4-5-2-3-10-7(5)11;;/h4,6,8,13-15,18,20,26H,3,5,7,9-12H2,1-2H3,(H,27,31)(H,28,30);3,5,7,12-14,17-18,26H,2,4,6,8-11H2,1H3,(H2,25,30)(H,27,31)(H,28,32);10-13H,3-9H2,1-2H3,(H,17,19);9-12H,2-8,16H2,1H3,(H,17,19);7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14);2-5,11H,1H3,(H,12,13);6-7H,3-5H2,1-2H3,(H,10,11);5-6H,2-4,9H2,1H3,(H,10,11);2*1H/t15-,18-,20-;14-,17-,18-;10-,12-,13-;10-,11-,12-;8-;;6-,7-;5-,6-;;/m00000.00../s1 |
| InChIKey | OYERXFYYCHEAHC-RLPIWCERSA-N |
| XLogP | 10.48 |
| TPSA | 715.70 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 167 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2380.63 |
| LogP ≤ 5 | 10.48 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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