C145H171F6N31O12 — CID 158225263
(2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide (PubChem CID 158225263) has the molecular formula C145H171F6N31O12 and a molecular weight of 2654.16 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide.
| Compound Name | (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide |
|---|---|
| PubChem CID | 158225263 |
| Molecular Formula | C145H171F6N31O12 |
| Molecular Weight | 2654.16 g/mol |
| Exact Mass | 2652.36 |
| IUPAC Name | (2R)-2-[[(2S)-2,4-diaminobutanoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide;(2S)-2,5-diamino-N-[(2R)-1-[methyl(quinolin-3-yl)amino]-1-oxo-4-phenylbutan-2-yl]pentanamide;(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinoxalin-2-ylamino)butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-4-[4-(trifluoromethyl)phenyl]butan-2-yl]pentanamide;(2S)-2,5-diamino-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide |
| SMILES | CN(C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](N)CCCN)c1cnc2ccccc2c1.NCCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2n1.NCCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 |
| InChI | InChI=1S/C25H28F3N5O2.2C25H31N5O2.C24H26F3N5O2.C23H28N6O2.C23H27N5O2/c26-25(27,28)18-10-7-16(8-11-18)9-12-22(33-23(34)20(30)5-3-13-29)24(35)32-19-14-17-4-1-2-6-21(17)31-15-19;1-30(20-16-19-10-5-6-12-22(19)28-17-20)25(32)23(14-13-18-8-3-2-4-9-18)29-24(31)21(27)11-7-15-26;26-15-7-6-11-21(27)24(31)30-23(14-13-18-8-2-1-3-9-18)25(32)29-20-16-19-10-4-5-12-22(19)28-17-20;25-24(26,27)17-9-7-15(8-10-17)12-21(32-22(33)19(29)5-3-11-28)23(34)31-18-13-16-4-1-2-6-20(16)30-14-18;24-14-6-9-17(25)22(30)28-20(13-12-16-7-2-1-3-8-16)23(31)29-21-15-26-18-10-4-5-11-19(18)27-21;24-13-12-19(25)22(29)28-21(11-10-16-6-2-1-3-7-16)23(30)27-18-14-17-8-4-5-9-20(17)26-15-18/h1-2,4,6-8,10-11,14-15,20,22H,3,5,9,12-13,29-30H2,(H,32,35)(H,33,34);2-6,8-10,12,16-17,21,23H,7,11,13-15,26-27H2,1H3,(H,29,31);1-5,8-10,12,16-17,21,23H,6-7,11,13-15,26-27H2,(H,29,32)(H,30,31);1-2,4,6-10,13-14,19,21H,3,5,11-12,28-29H2,(H,31,34)(H,32,33);1-5,7-8,10-11,15,17,20H,6,9,12-14,24-25H2,(H,28,30)(H,27,29,31);1-9,14-15,19,21H,10-13,24-25H2,(H,27,30)(H,28,29)/t20-,22+;2*21-,23+;19-,21+;17-,20+;19-,21+/m000000/s1 |
| InChIKey | GDSIMMQOWFZUFX-LIJBNYCMSA-N |
| XLogP | 15.21 |
| TPSA | 742.88 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 194 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2654.16 |
| LogP ≤ 5 | 15.21 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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