C162H219N33O34S6Si6 — CID 159607737
(2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-9-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxononanoic acid;(2S)-8-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid;sulfane (PubChem CID 159607737) has the molecular formula C162H219N33O34S6Si6 and a molecular weight of 3533.65 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-9-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxononanoic acid;(2S)-8-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid;sulfane.
| Compound Name | (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-9-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxononanoic acid;(2S)-8-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid;sulfane |
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| PubChem CID | 159607737 |
| Molecular Formula | C162H219N33O34S6Si6 |
| Molecular Weight | 3533.65 g/mol |
| Exact Mass | 3530.34 |
| IUPAC Name | (2S)-2-[[4-[2-(6-amino-4-oxo-1,5-dihydropyrrolo[2,3-b]pyridin-3-yl)ethyl]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-9-[hydroxy(dimethyl)silyl]-5-oxononanoic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-8-[hydroxy(dimethyl)silyl]-5-oxooctanoic acid;(2S)-9-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxononanoic acid;(2S)-8-[hydroxy(dimethyl)silyl]-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxooctanoic acid;(2S)-5-[3-[hydroxy(dimethyl)silyl]propylamino]-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]-5-oxopentanoic acid;sulfane |
| SMILES | C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)CCCC[Si](C)(C)O)C(=O)O)cc1.C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)CCC[Si](C)(C)O)C(=O)O)cc1.C[Si](C)(O)CCCC(=O)CC[C@H](NC(=O)c1ccc(CCc2c[nH]c3c2C(=O)CC(N)=N3)cc1)C(=O)O.C[Si](C)(O)CCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.C[Si](C)(O)CCCCC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)NCCC[Si](C)(C)O)C(=O)O)s3)cc2c(=O)[nH]1.S.S.S.S.S |
| InChI | InChI=1S/C31H38N4O6Si.C30H36N4O6Si.C26H35N5O6SSi.C26H34N4O6Si.C25H34N8O5Si.C24H32N8O5Si.5H2S/c1-5-17-35(20-22-9-15-27-26(19-22)30(38)33-21(2)32-27)24-12-10-23(11-13-24)29(37)34-28(31(39)40)16-14-25(36)8-6-7-18-42(3,4)41;1-5-16-34(19-21-8-14-26-25(18-21)29(37)32-20(2)31-26)23-11-9-22(10-12-23)28(36)33-27(30(38)39)15-13-24(35)7-6-17-41(3,4)40;1-16-28-19-7-6-17(14-18(19)24(33)29-16)15-31(2)23-11-9-21(38-23)25(34)30-20(26(35)36)8-10-22(32)27-12-5-13-39(3,4)37;1-37(2,36)13-3-4-19(31)11-12-20(26(34)35)29-25(33)17-8-5-16(6-9-17)7-10-18-15-28-24-23(18)21(32)14-22(27)30-24;1-39(2,38)12-4-3-5-18(34)10-11-19(24(36)37)31-23(35)15-6-8-16(9-7-15)28-13-17-14-29-22-20(30-17)21(26)32-25(27)33-22;1-38(2,37)11-3-4-17(33)9-10-18(23(35)36)30-22(34)14-5-7-15(8-6-14)27-12-16-13-28-21-19(29-16)20(25)31-24(26)32-21;;;;;/h1,9-13,15,19,28,41H,6-8,14,16-18,20H2,2-4H3,(H,34,37)(H,39,40)(H,32,33,38);1,8-12,14,18,27,40H,6-7,13,15-17,19H2,2-4H3,(H,33,36)(H,38,39)(H,31,32,37);6-7,9,11,14,20,37H,5,8,10,12-13,15H2,1-4H3,(H,27,32)(H,30,34)(H,35,36)(H,28,29,33);5-6,8-9,15,20,28,36H,3-4,7,10-14H2,1-2H3,(H2,27,30)(H,29,33)(H,34,35);6-9,14,19,28,38H,3-5,10-13H2,1-2H3,(H,31,35)(H,36,37)(H4,26,27,29,32,33);5-8,13,18,27,37H,3-4,9-12H2,1-2H3,(H,30,34)(H,35,36)(H4,25,26,28,31,32);5*1H2/t28-;27-;2*20-;19-;18-;;;;;/m000000...../s1 |
| InChIKey | MMHHIYBVNPZJMU-QSXXHAAWSA-N |
| XLogP | 17.00 |
| TPSA | 1083.70 Ų |
| H-Bond Donors | 30 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 82 |
| Heavy Atoms | 241 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3533.65 |
| LogP ≤ 5 | 17.00 |
| H-Bond Donors ≤ 5 | 30 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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