General Information of the Compound
| Compound ID |
CP0548696
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| Compound Name |
(4S)-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-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C139H220N46O34
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| Molecular Weight |
3079.577
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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](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(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)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C139H220N46O34/c1-15-73(9)108(129(214)173-89(41-28-54-156-137(147)148)117(202)165-76(12)112(197)181-107(72(7)8)128(213)183-109(74(10)16-2)130(215)177-96(60-80-34-21-18-22-35-80)124(209)184-110(78(14)188)131(216)171-87(39-26-52-154-135(143)144)114(199)161-64-101(190)160-65-102(191)168-99(69-187)125(210)169-90(42-29-55-157-138(149)150)120(205)178-97(133(218)219)62-82-63-159-86-38-24-23-36-84(82)86)182-123(208)95(59-79-32-19-17-20-33-79)175-121(206)92(49-50-105(194)195)170-118(203)88(40-27-53-155-136(145)146)167-103(192)66-163-116(201)98(68-186)179-122(207)93(58-70(3)4)174-119(204)91(43-30-56-158-139(151)152)172-127(212)106(71(5)6)180-104(193)67-162-115(200)94(61-81-45-47-83(189)48-46-81)176-126(211)100-44-31-57-185(100)132(217)77(13)166-111(196)75(11)164-113(198)85(140)37-25-51-153-134(141)142/h17-24,32-36,38,45-48,63,70-78,85,87-100,106-110,159,186-189H,15-16,25-31,37,39-44,49-62,64-69,140H2,1-14H3,(H,160,190)(H,161,199)(H,162,200)(H,163,201)(H,164,198)(H,165,202)(H,166,196)(H,167,192)(H,168,191)(H,169,210)(H,170,203)(H,171,216)(H,172,212)(H,173,214)(H,174,204)(H,175,206)(H,176,211)(H,177,215)(H,178,205)(H,179,207)(H,180,193)(H,181,197)(H,182,208)(H,183,213)(H,184,209)(H,194,195)(H,218,219)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)(H4,151,152,158)/t73-,74-,75-,76-,77-,78+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,106-,107-,108-,109-,110-/m0/s1
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| InChIKey |
USWZHHQOGGRAAM-QATJPELFSA-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