C163H216N12O35Si — CID 159703395
prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 159703395) has the molecular formula C163H216N12O35Si and a molecular weight of 2931.66 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.
| Compound Name | prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate |
|---|---|
| PubChem CID | 159703395 |
| Molecular Formula | C163H216N12O35Si |
| Molecular Weight | 2931.66 g/mol |
| Exact Mass | 2929.53 |
| IUPAC Name | prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate |
| SMILES | C=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CC)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CO)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1)C(C)C |
| InChI | InChI=1S/C85H116N6O17Si.C78H100N6O18/c1-19-22-26-66(92)43-67(53(4)5)79(96)86-58(11)73(93)41-60-27-31-62(32-28-60)50-106-83(100)88-71-46-75(57(10)40-69(71)81(98)91-49-56(9)39-65(91)52-108-109(17,18)85(13,14)15)103-36-24-23-25-37-104-77-47-72(70(44-76(77)102-16)82(99)90-48-55(8)38-64(90)21-3)89-84(101)107-51-63-33-29-61(30-34-63)42-74(94)59(12)87-80(97)68(54(6)7)45-78(95)105-35-20-2;1-13-15-19-60(87)36-61(47(3)4)73(91)79-52(10)67(88)34-54-20-24-56(25-21-54)45-101-77(95)81-65-39-69(51(9)33-63(65)75(93)83-41-49(7)31-58(83)43-85)98-29-17-16-18-30-99-71-40-66(64(37-70(71)97-12)76(94)84-42-50(8)32-59(84)44-86)82-78(96)102-46-57-26-22-55(23-27-57)35-68(89)53(11)80-74(92)62(48(5)6)38-72(90)100-28-14-2/h19-20,27-34,40,44,46-49,53-54,58-59,64-65,67-68H,1-2,21-26,35-39,41-43,45,50-52H2,3-18H3,(H,86,96)(H,87,97)(H,88,100)(H,89,101);13-14,20-27,33,37,39-42,47-48,52-53,58-59,61-62,85-86H,1-2,15-19,28-32,34-36,38,43-46H2,3-12H3,(H,79,91)(H,80,92)(H,81,95)(H,82,96)/t58-,59-,64?,65-,67-,68?;52-,53-,58-,59?,61-,62-/m00/s1 |
| InChIKey | MXXFSGMHADDMDA-JUESBUMWSA-N |
| XLogP | 26.79 |
| TPSA | 611.05 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 82 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2931.66 |
| LogP ≤ 5 | 26.79 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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