General Information of the Compound
| Compound ID |
CP0570216
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C118H193N39O29
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| Molecular Weight |
2622.086
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C118H193N39O29/c1-15-62(9)90(110(183)145-75(36-26-48-134-117(127)128)99(172)139-65(12)95(168)153-89(61(7)8)109(182)155-91(63(10)16-2)111(184)149-81(53-69-31-21-18-22-32-69)105(178)156-92(67(14)160)112(185)151-83(58-159)106(179)142-73(93(120)166)34-24-46-132-115(123)124)154-104(177)80(52-68-29-19-17-20-30-68)147-102(175)77(43-44-87(164)165)143-100(173)74(35-25-47-133-116(125)126)141-85(162)55-137-98(171)82(57-158)150-103(176)78(51-59(3)4)146-101(174)76(37-27-49-135-118(129)130)144-108(181)88(60(5)6)152-86(163)56-136-97(170)79(54-70-39-41-71(161)42-40-70)148-107(180)84-38-28-50-157(84)113(186)66(13)140-94(167)64(11)138-96(169)72(119)33-23-45-131-114(121)122/h17-22,29-32,39-42,59-67,72-84,88-92,158-161H,15-16,23-28,33-38,43-58,119H2,1-14H3,(H2,120,166)(H,136,170)(H,137,171)(H,138,169)(H,139,172)(H,140,167)(H,141,162)(H,142,179)(H,143,173)(H,144,181)(H,145,183)(H,146,174)(H,147,175)(H,148,180)(H,149,184)(H,150,176)(H,151,185)(H,152,163)(H,153,168)(H,154,177)(H,155,182)(H,156,178)(H,164,165)(H4,121,122,131)(H4,123,124,132)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)/t62-,63-,64-,65-,66-,67+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,88-,89-,90-,91-,92-/m0/s1
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| InChIKey |
OGQDNGLKSDCLQV-OZFDHOBGSA-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