General Information of the Compound
| Compound ID |
CP0419541
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| Compound Name |
(2S)-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]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C133H210N44O30S2
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| Molecular Weight |
2969.555
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)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/C133H210N44O30S2/c1-71(2)60-93(166-121(200)100(68-180)173-125(204)104(72(3)4)176-107(186)84-28-15-52-149-84)114(193)172-99(67-179)120(199)168-94(62-74-36-43-80(181)44-37-74)115(194)163-89(32-19-57-155-132(145)146)112(191)171-98(66-178)119(198)157-73(5)105(184)150-51-13-10-27-92(127(206)207)165-122(201)101-69-208-209-70-102(175-118(197)97(65-77-35-42-78-22-6-7-23-79(78)61-77)167-111(190)86(29-16-54-152-129(139)140)158-106(185)83(136)24-14-53-151-128(137)138)123(202)169-95(63-75-38-45-81(182)46-39-75)116(195)161-87(30-17-55-153-130(141)142)108(187)159-85(25-8-11-49-134)110(189)164-91(26-9-12-50-135)126(205)177-59-21-34-103(177)124(203)170-96(64-76-40-47-82(183)48-41-76)117(196)162-88(31-18-56-154-131(143)144)109(188)160-90(113(192)174-101)33-20-58-156-133(147)148/h6-7,22-23,35-48,61,71-73,83-104,149,178-183H,8-21,24-34,49-60,62-70,134-136H2,1-5H3,(H,150,184)(H,157,198)(H,158,185)(H,159,187)(H,160,188)(H,161,195)(H,162,196)(H,163,194)(H,164,189)(H,165,201)(H,166,200)(H,167,190)(H,168,199)(H,169,202)(H,170,203)(H,171,191)(H,172,193)(H,173,204)(H,174,192)(H,175,197)(H,176,186)(H,206,207)(H4,137,138,151)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)/t73-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1
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| InChIKey |
RKIAPKACLXKZAG-LQBCZYGNSA-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