C169H210F9N28O32S4+ — CID 136611150
16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 136611150) has the molecular formula C169H210F9N28O32S4+ and a molecular weight of 3444.95 g/mol. Its IUPAC name is 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid.
| Compound Name | 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid |
|---|---|
| PubChem CID | 136611150 |
| Molecular Formula | C169H210F9N28O32S4+ |
| Molecular Weight | 3444.95 g/mol |
| Exact Mass | 3442.44 |
| IUPAC Name | 16-amino-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;16-azido-N-[2-[[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]disulfanyl]ethyl]hexadecanamide;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxohexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid |
| SMILES | CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(C)=O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCCCCCCCCCCN=[N+]=[N-])(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCSSCCNC(=O)CCCCCCC[CH+]CCCCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1 |
| InChI | InChI=1S/C48H69N5O6S2.C48H69N3O6S2.C27H28F3N7O7.C26H26F3N7O8.C20H17F3N6O5/c1-57-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(58-2)31-27-41)59-38-42-36-43(54)37-53(42)47(56)23-19-34-60-61-35-33-50-46(55)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-51-52-49;1-55-44-28-24-40(25-29-44)48(39-20-15-14-16-21-39,41-26-30-45(56-2)31-27-41)57-38-42-36-43(52)37-51(42)47(54)23-19-34-58-59-35-33-50-46(53)22-17-12-10-8-6-4-3-5-7-9-11-13-18-32-49;1-13(2)21(39)35-26-34-20-19(23(41)36-26)32-16(11-31-20)12-37(25(43)27(28,29)30)17-8-6-15(7-9-17)22(40)33-18(24(42)44-4)10-5-14(3)38;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33/h14-16,20-21,24-31,42-43,54H,3-13,17-19,22-23,32-38H2,1-2H3,(H,50,55);3,14-16,20-21,24-31,42-43,52H,4-13,17-19,22-23,32-38,49H2,1-2H3;6-9,11,13,18H,5,10,12H2,1-4H3,(H,33,40)(H2,31,34,35,36,39,41);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31)/p+1/t2*42-,43+;18-;16-;/m0000./s1 |
| InChIKey | LSZKLQZLRLXHPE-OJFOXRCDSA-O |
| XLogP | 26.19 |
| TPSA | 834.73 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 91 |
| Heavy Atoms | 242 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3444.95 |
| LogP ≤ 5 | 26.19 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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