C236H303F18N65O26 — CID 159146706
(2S)-2-amino-N'-(2-aminoethyl)-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide;(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide;(2S)-2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-5-[bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide (PubChem CID 159146706) has the molecular formula C236H303F18N65O26 and a molecular weight of 4808.41 g/mol. Its IUPAC name is (2S)-2-amino-N'-(2-aminoethyl)-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide;(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide;(2S)-2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-5-[bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide.
| Compound Name | (2S)-2-amino-N'-(2-aminoethyl)-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide;(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide;(2S)-2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-5-[bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide |
|---|---|
| PubChem CID | 159146706 |
| Molecular Formula | C236H303F18N65O26 |
| Molecular Weight | 4808.41 g/mol |
| Exact Mass | 4805.41 |
| IUPAC Name | (2S)-2-amino-N'-(2-aminoethyl)-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide;(2R)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-5-amino-1-oxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]pentan-2-yl]butanediamide;(2S)-2-amino-4-[3,7-bis(aminomethyl)diazepan-5-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-4-[3,5-bis(aminomethyl)piperazin-1-yl]-4-oxo-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanamide;(2S)-2-amino-5-[bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]amino]-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]pentanamide;(2S)-2-amino-5-(1,3-diaminopropan-2-ylamino)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide;(2S)-2-amino-5-[(3S,4S)-3,4-diaminopyrrolidin-1-yl]-5-oxo-N-[(2R)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]propan-2-yl]pentanamide |
| SMILES | NCC(CN)NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCC(CN)NCCC[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.NCC1CC(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)CC(CN)NN1.NCC1CN(C(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)Nc2cnc3ccccc3c2)CC(CN)N1.NCCC[C@H](NC(=O)[C@H](N)CC(=O)N(CCN)CCN)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1.NCCN(C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)C(CN)CN.NCCN(CCN)C(=O)CN(CCC[C@H](N)C(=O)N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1)CC(=O)N(CCN)CCN.N[C@@H](CCC(=O)N1C[C@H](N)[C@@H](N)C1)C(=O)N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)Nc1cnc2ccccc2c1 |
| InChI | InChI=1S/C36H52F3N11O4.C32H42F3N9O4.C30H37F3N8O3.C29H35F3N8O3.C28H32F3N7O4.C28H38N8O3.C27H37N7O2.C26H30F3N7O3/c37-36(38,39)27-9-7-25(8-10-27)20-31(35(54)46-28-21-26-4-1-2-6-30(26)45-22-28)47-34(53)29(44)5-3-15-48(23-32(51)49(16-11-40)17-12-41)24-33(52)50(18-13-42)19-14-43;33-32(34,35)22-9-7-20(8-10-22)16-27(31(48)41-23-17-21-4-1-2-5-25(21)40-19-23)43-30(47)26(6-3-11-36)42-29(46)24(39)18-28(45)44(14-12-37)15-13-38;31-30(32,33)20-7-5-17(6-8-20)9-26(29(44)38-23-10-18-3-1-2-4-25(18)37-16-23)39-28(43)24(36)13-27(42)19-11-21(14-34)40-41-22(12-19)15-35;30-29(31,32)19-7-5-17(6-8-19)9-25(28(43)38-20-10-18-3-1-2-4-24(18)36-14-20)39-27(42)23(35)11-26(41)40-15-21(12-33)37-22(13-34)16-40;29-28(30,31)42-19-7-5-16(6-8-19)11-24(27(41)36-18-12-17-3-1-2-4-23(17)35-13-18)37-26(40)20(32)9-10-25(39)38-14-21(33)22(34)15-38;29-12-13-36(22(16-30)17-31)26(37)15-23(32)27(38)35-25(11-10-19-6-2-1-3-7-19)28(39)34-21-14-20-8-4-5-9-24(20)33-18-21;28-16-22(17-29)31-14-6-10-23(30)26(35)34-25(13-12-19-7-2-1-3-8-19)27(36)33-21-15-20-9-4-5-11-24(20)32-18-21;27-26(28,29)17-7-5-15(6-8-17)9-22(36-24(38)20(32)11-23(37)34-19(12-30)13-31)25(39)35-18-10-16-3-1-2-4-21(16)33-14-18/h1-2,4,6-10,21-22,29,31H,3,5,11-20,23-24,40-44H2,(H,46,54)(H,47,53);1-2,4-5,7-10,17,19,24,26-27H,3,6,11-16,18,36-39H2,(H,41,48)(H,42,46)(H,43,47);1-8,10,16,19,21-22,24,26,40-41H,9,11-15,34-36H2,(H,38,44)(H,39,43);1-8,10,14,21-23,25,37H,9,11-13,15-16,33-35H2,(H,38,43)(H,39,42);1-8,12-13,20-22,24H,9-11,14-15,32-34H2,(H,36,41)(H,37,40);1-9,14,18,22-23,25H,10-13,15-17,29-32H2,(H,34,39)(H,35,38);1-5,7-9,11,15,18,22-23,25,31H,6,10,12-14,16-17,28-30H2,(H,33,36)(H,34,35);1-8,10,14,19-20,22H,9,11-13,30-32H2,(H,34,37)(H,35,39)(H,36,38)/t29-,31+;24-,26+,27+;19?,21?,22?,24-,26-;21?,22?,23-,25-;20-,21-,22-,24+;2*23-,25-;20-,22-/m01000000/s1 |
| InChIKey | KITPQMVKDYMIFE-BDCRXKCUSA-N |
| XLogP | 6.31 |
| TPSA | 1555.00 Ų |
| H-Bond Donors | 50 |
| H-Bond Acceptors | 67 |
| Rotatable Bonds | 109 |
| Heavy Atoms | 345 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4808.41 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 50 |
| H-Bond Acceptors ≤ 10 | 67 |