C137H209N25O15S5 — CID 160700056
N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide (PubChem CID 160700056) has the molecular formula C137H209N25O15S5 and a molecular weight of 2606.67 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide.
| Compound Name | N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide |
|---|---|
| PubChem CID | 160700056 |
| Molecular Formula | C137H209N25O15S5 |
| Molecular Weight | 2606.67 g/mol |
| Exact Mass | 2604.50 |
| IUPAC Name | N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylbutan-2-yl]-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide;N-[(2S)-3-amino-1-phenylheptan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide;N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[propan-2-ylsulfonyl(propyl)amino]pyridine-4-carboxamide |
| SMILES | CC1CC1CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(C)N)cc(N(C)S(=O)(=O)C(C)C)n1.CCCCC(N)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(C)S(=O)(=O)C(C)C)c1.CCCCC(N)[C@H](Cc1ccccc1)NC(=O)c1cc(NCC2CC2C)nc(N(CCC)S(=O)(=O)C(C)C)c1.CCCN(c1cc(C(=O)N[C@@H](Cc2ccccc2)C(C)N)cc(NCC2CC2C)n1)S(=O)(=O)C(C)C.CCCN(c1cc(C(=O)N[C@H](CN)Cc2ccccc2)cc(NCC2CC2C)n1)S(=O)(=O)C(C)C |
| InChI | InChI=1S/C30H47N5O3S.C28H43N5O3S.C27H41N5O3S.2C26H39N5O3S/c1-6-8-14-26(31)27(17-23-12-10-9-11-13-23)33-30(36)24-18-28(32-20-25-16-22(25)5)34-29(19-24)35(15-7-2)39(37,38)21(3)4;1-6-7-13-24(29)25(15-21-11-9-8-10-12-21)31-28(34)22-16-26(30-18-23-14-20(23)4)32-27(17-22)33(5)37(35,36)19(2)3;1-6-12-32(36(34,35)18(2)3)26-16-22(15-25(31-26)29-17-23-13-19(23)4)27(33)30-24(20(5)28)14-21-10-8-7-9-11-21;1-17(2)35(33,34)31(6)25-15-21(14-24(29-25)30(5)16-22-12-18(22)3)26(32)28-23(19(4)27)13-20-10-8-7-9-11-20;1-5-11-31(35(33,34)18(2)3)25-15-21(14-24(30-25)28-17-22-12-19(22)4)26(32)29-23(16-27)13-20-9-7-6-8-10-20/h9-13,18-19,21-22,25-27H,6-8,14-17,20,31H2,1-5H3,(H,32,34)(H,33,36);8-12,16-17,19-20,23-25H,6-7,13-15,18,29H2,1-5H3,(H,30,32)(H,31,34);7-11,15-16,18-20,23-24H,6,12-14,17,28H2,1-5H3,(H,29,31)(H,30,33);7-11,14-15,17-19,22-23H,12-13,16,27H2,1-6H3,(H,28,32);6-10,14-15,18-19,22-23H,5,11-13,16-17,27H2,1-4H3,(H,28,30)(H,29,32)/t22?,25?,26?,27-;20?,23?,24?,25-;19?,20?,23?,24-;18?,19?,22?,23-;19?,22?,23-/m00000/s1 |
| InChIKey | RQMRCGRCGVTKIZ-ZEZCMCRMSA-N |
| XLogP | 19.38 |
| TPSA | 578.31 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 67 |
| Heavy Atoms | 182 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2606.67 |
| LogP ≤ 5 | 19.38 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 30 |