C137H189F12N29O15S5+4 — CID 158700041
[(4S)-4-amino-5-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S,7S)-4-amino-5,8-dioxo-8-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-7-(sulfanylmethyl)octyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[[(2R)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]sulfonylmethyl]-methylazanium;bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium (PubChem CID 158700041) has the molecular formula C137H189F12N29O15S5+4 and a molecular weight of 2870.52 g/mol. Its IUPAC name is [(4S)-4-amino-5-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S,7S)-4-amino-5,8-dioxo-8-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-7-(sulfanylmethyl)octyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[[(2R)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]sulfonylmethyl]-methylazanium;bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium.
| Compound Name | [(4S)-4-amino-5-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S,7S)-4-amino-5,8-dioxo-8-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-7-(sulfanylmethyl)octyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[[(2R)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]sulfonylmethyl]-methylazanium;bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium |
|---|---|
| PubChem CID | 158700041 |
| Molecular Formula | C137H189F12N29O15S5+4 |
| Molecular Weight | 2870.52 g/mol |
| Exact Mass | 2868.33 |
| IUPAC Name | [(4S)-4-amino-5-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]amino]-5-oxopentyl]-bis(2-aminoethyl)-methylazanium;[(4S,7S)-4-amino-5,8-dioxo-8-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]-7-(sulfanylmethyl)octyl]-bis(2-aminoethyl)-methylazanium;bis(2-aminoethyl)-[[(2R)-2-amino-3-oxo-3-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]propyl]sulfonylmethyl]-methylazanium;bis[2-[(2-amino-3-sulfanylpropanoyl)amino]ethyl]-[(4S)-4-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-methylazanium |
| SMILES | C[N+](CCC[C@H](NC(=O)C(N)CS)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1)(CCNC(=O)C(N)CS)CCNC(=O)C(N)CS.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CCC[C@H](N)C(=O)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1.C[N+](CCN)(CCN)CS(=O)(=O)C[C@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cnc2ccccc2c1 |
| InChI | InChI=1S/C39H54F3N9O5S3.C35H49F3N8O3.C34H45F3N6O3S.C29H37F3N6O4S/c1-51(15-12-46-35(53)28(43)21-57,16-13-47-36(54)29(44)22-58)14-4-7-32(49-37(55)30(45)23-59)38(56)50-33(18-24-8-10-27(11-9-24)39(40,41)42)34(52)19-25-17-26-5-2-3-6-31(26)48-20-25;1-46(18-14-39,19-15-40)17-5-8-28(41)33(48)43-16-4-7-29(42)34(49)45-31(21-24-10-12-27(13-11-24)35(36,37)38)32(47)22-25-20-26-6-2-3-9-30(26)44-23-25;1-43(15-12-38,16-13-39)14-4-6-28(40)31(44)20-26(22-47)33(46)42-30(18-23-8-10-27(11-9-23)34(35,36)37)32(45)19-24-17-25-5-2-3-7-29(25)41-21-24;1-38(12-10-33,13-11-34)19-43(41,42)18-24(35)28(40)37-26(15-20-6-8-23(9-7-20)29(30,31)32)27(39)16-21-14-22-4-2-3-5-25(22)36-17-21/h2-3,5-6,8-11,17,20,28-30,32-33H,4,7,12-16,18-19,21-23,43-45H2,1H3,(H6-,46,47,49,50,53,54,55,56,57,58,59);2-3,6,9-13,20,23,28-29,31H,4-5,7-8,14-19,21-22,39-42H2,1H3,(H-,43,45,48,49);2-3,5,7-11,17,21,26,28,30H,4,6,12-16,18-20,22,38-40H2,1H3,(H-,42,46,47);2-9,14,17,24,26H,10-13,15-16,18-19,33-35H2,1H3/p+4/t28?,29?,30?,32-,33-,51?;28-,29-,31-;26-,28+,30+;24-,26-/m0010/s1 |
| InChIKey | IHKUTRDJKGHINJ-GURDBAHBSA-R |
| XLogP | 6.82 |
| TPSA | 742.11 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2870.52 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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