General Information of the Compound
| Compound ID |
CP0524154
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| Compound Name |
(4S)-4-[[(2S)-2-[[2-[[(2R)-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-sulfanylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-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]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-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-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C128H205N43O33S4
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| Molecular Weight |
3002.584
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CS)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](CS)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](CS)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/C128H205N43O33S4/c1-13-64(7)98(119(199)158-78(32-22-44-142-126(134)135)107(187)151-67(10)102(182)163-89(60-207)115(195)169-99(65(8)14-2)120(200)161-84(49-70-26-16-15-17-27-70)113(193)170-100(69(12)173)121(201)166-88(59-206)106(186)147-53-92(175)146-54-93(176)154-86(57-172)114(194)155-79(33-23-45-143-127(136)137)110(190)162-85(123(203)204)51-72-52-145-76-30-19-18-28-74(72)76)168-116(196)90(61-208)165-111(191)81(40-41-96(179)180)156-108(188)77(31-21-43-141-125(132)133)153-94(177)55-149-105(185)87(58-205)164-112(192)82(48-62(3)4)159-109(189)80(34-24-46-144-128(138)139)157-118(198)97(63(5)6)167-95(178)56-148-104(184)83(50-71-36-38-73(174)39-37-71)160-117(197)91-35-25-47-171(91)122(202)68(11)152-101(181)66(9)150-103(183)75(129)29-20-42-140-124(130)131/h15-19,26-28,30,36-39,52,62-69,75,77-91,97-100,145,172-174,205-208H,13-14,20-25,29,31-35,40-51,53-61,129H2,1-12H3,(H,146,175)(H,147,186)(H,148,184)(H,149,185)(H,150,183)(H,151,187)(H,152,181)(H,153,177)(H,154,176)(H,155,194)(H,156,188)(H,157,198)(H,158,199)(H,159,189)(H,160,197)(H,161,200)(H,162,190)(H,163,182)(H,164,192)(H,165,191)(H,166,201)(H,167,178)(H,168,196)(H,169,195)(H,170,193)(H,179,180)(H,203,204)(H4,130,131,140)(H4,132,133,141)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)/t64-,65-,66-,67-,68-,69+,75-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-/m0/s1
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| InChIKey |
UMWATRUECUZHIU-RQVBDAOGSA-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