General Information of the Compound
| Compound ID |
CP0396221
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| Compound Name |
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]hexanoic acid
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| Structure |
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| Formula |
C128H203N43O29S2
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| Molecular Weight |
2872.438
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C128H203N43O29S2/c1-68(2)57-89(161-116(193)96(65-174)168-120(197)100(132)69(3)4)109(186)167-95(64-173)115(192)163-90(59-71-34-41-77(175)42-35-71)110(187)158-85(30-18-54-150-127(141)142)107(184)166-94(63-172)114(191)152-70(5)101(178)145-49-13-10-26-88(122(199)200)160-117(194)97-66-201-202-67-98(170-113(190)93(62-74-33-40-75-21-6-7-22-76(75)58-74)162-106(183)82(27-15-51-147-124(135)136)153-102(179)80(131)23-14-50-146-123(133)134)118(195)164-91(60-72-36-43-78(176)44-37-72)111(188)156-83(28-16-52-148-125(137)138)103(180)154-81(24-8-11-47-129)105(182)159-87(25-9-12-48-130)121(198)171-56-20-32-99(171)119(196)165-92(61-73-38-45-79(177)46-39-73)112(189)157-84(29-17-53-149-126(139)140)104(181)155-86(108(185)169-97)31-19-55-151-128(143)144/h6-7,21-22,33-46,58,68-70,80-100,172-177H,8-20,23-32,47-57,59-67,129-132H2,1-5H3,(H,145,178)(H,152,191)(H,153,179)(H,154,180)(H,155,181)(H,156,188)(H,157,189)(H,158,187)(H,159,182)(H,160,194)(H,161,193)(H,162,183)(H,163,192)(H,164,195)(H,165,196)(H,166,184)(H,167,186)(H,168,197)(H,169,185)(H,170,190)(H,199,200)(H4,133,134,146)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)/t70-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1
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| InChIKey |
WSJPIGJXFFDMLH-NMBLJDLTSA-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