C132H176F4N26O32S — CID 171469940
4-[[6-amino-1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[1-[2-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[2,6-bis[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]hexanoylamino]-4-oxobutanoic acid (PubChem CID 171469940) has the molecular formula C132H176F4N26O32S and a molecular weight of 2747.07 g/mol. Its IUPAC name is 4-[[6-amino-1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[1-[2-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[2,6-bis[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]hexanoylamino]-4-oxobutanoic acid.
| Compound Name | 4-[[6-amino-1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[1-[2-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[2,6-bis[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]hexanoylamino]-4-oxobutanoic acid |
|---|---|
| PubChem CID | 171469940 |
| Molecular Formula | C132H176F4N26O32S |
| Molecular Weight | 2747.07 g/mol |
| Exact Mass | 2745.26 |
| IUPAC Name | 4-[[6-amino-1-[[3-carboxy-1-[[1-carboxy-2-[1-[6-[[1-[2-[[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[2,6-bis[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]hexanoylamino]-4-oxobutanoic acid |
| SMILES | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)C(C)C(=O)N[C@H](C)C(O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C2CCCN2C(=O)C(NC(=O)CCCCCN2C(=O)CC(SCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(CCCCNC(=O)CCC(=O)Nc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)NC(=O)CCC(=O)Nc3cccc4c(C(=O)NCC(=O)N5CC(F)(F)C[C@H]5C#N)ccnc34)C(=O)O)C2=O)C(C)C)cc1)C(C)C |
| InChI | InChI=1S/C132H176F4N26O32S/c1-15-75(8)114(96(192-13)60-103(168)158-56-28-38-94(158)116(193-14)76(9)117(177)145-77(10)115(176)79-30-18-16-19-31-79)156(11)127(187)109(72(2)3)155-125(185)113(74(6)7)157(12)130(191)194-68-78-41-43-80(44-42-78)146-124(184)95-39-29-57-159(95)128(188)110(73(4)5)154-99(164)40-20-17-25-55-160-104(169)61-97(126(160)186)195-69-93(129(189)190)153-123(183)92(59-108(174)175)152-121(181)90(34-21-23-51-137)150-122(182)91(58-107(172)173)151-120(180)89(149-102(167)48-47-101(166)148-88-37-27-33-84-86(50-54-142-112(84)88)119(179)144-67-106(171)162-71-132(135,136)63-82(162)65-139)35-22-24-52-140-98(163)45-46-100(165)147-87-36-26-32-83-85(49-53-141-111(83)87)118(178)143-66-105(170)161-70-131(133,134)62-81(161)64-138/h16,18-19,26-27,30-33,36-37,41-44,49-50,53-54,72-77,81-82,89-97,109-110,113-116,176H,15,17,20-25,28-29,34-35,38-40,45-48,51-52,55-63,66-71,137H2,1-14H3,(H,140,163)(H,143,178)(H,144,179)(H,145,177)(H,146,184)(H,147,165)(H,148,166)(H,149,167)(H,150,182)(H,151,180)(H,152,181)(H,153,183)(H,154,164)(H,155,185)(H,172,173)(H,174,175)(H,189,190)/t75-,76?,77+,81-,82-,89?,90?,91?,92?,93?,94-,95?,96+,97?,109-,110?,113-,114-,115?,116+/m0/s1 |
| InChIKey | GUHBJPCNPRADOO-JOERCNORSA-N |
| XLogP | 5.86 |
| TPSA | 825.84 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 73 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2747.07 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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