General Information of the Compound
| Compound ID |
CP0968194
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| Compound Name |
(4S)-5-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-2-amino-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-3-carboxy-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-carboxy-propyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]pentyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-4-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C133H194N32O41
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| Molecular Weight |
2897.198
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
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| InChI |
InChI=1S/C133H194N32O41/c1-11-68(7)107(139)130(203)153-86(41-49-102(174)175)116(189)148-85(40-48-101(172)173)115(188)147-82(37-45-98(136)169)113(186)144-70(9)112(185)145-81(32-22-24-54-135)120(193)165-110(71(10)167)133(206)161-92(57-73-27-17-14-18-28-73)125(198)155-90(55-66(3)4)123(196)159-96(61-106(182)183)129(202)146-80(31-21-23-53-134)114(187)156-91(56-72-25-15-13-16-26-72)124(197)150-83(38-46-99(137)170)118(191)158-95(60-76-63-141-65-143-76)128(201)152-88(43-51-104(178)179)121(194)163-108(67(5)6)131(204)154-87(42-50-103(176)177)117(190)149-89(44-52-105(180)181)122(195)164-109(69(8)12-2)132(205)160-93(58-74-33-35-77(168)36-34-74)126(199)157-94(59-75-62-142-79-30-20-19-29-78(75)79)127(200)151-84(39-47-100(138)171)119(192)162-97(64-166)111(140)184/h13-20,25-30,33-36,62-63,65-71,80-97,107-110,142,166-168H,11-12,21-24,31-32,37-61,64,134-135,139H2,1-10H3,(H2,136,169)(H2,137,170)(H2,138,171)(H2,140,184)(H,141,143)(H,144,186)(H,145,185)(H,146,202)(H,147,188)(H,148,189)(H,149,190)(H,150,197)(H,151,200)(H,152,201)(H,153,203)(H,154,204)(H,155,198)(H,156,187)(H,157,199)(H,158,191)(H,159,196)(H,160,205)(H,161,206)(H,162,192)(H,163,194)(H,164,195)(H,165,193)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/t68-,69-,70-,71+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-,110-/m0/s1
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| InChIKey |
FHZMGDRRFKAEAL-RMUJJQMASA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound