General Information of the Compound
| Compound ID |
CP0477933
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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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C133H218N46O30S2
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| Molecular Weight |
3005.633
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)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/C133H218N46O30S2/c1-71(2)61-92(168-119(200)98(68-182)174-124(205)103(72(3)4)177-123(204)102-38-23-59-178(102)125(206)83(138)27-9-13-49-134)113(194)173-97(67-181)118(199)159-74(6)105(186)160-85(32-18-54-153-129(141)142)111(192)172-96(66-180)117(198)158-73(5)104(185)151-52-16-12-31-91(127(208)209)167-120(201)99-69-210-211-70-100(176-116(197)95(65-77-39-44-78-25-7-8-26-79(78)62-77)169-110(191)86(33-19-55-154-130(143)144)161-106(187)82(137)28-17-53-152-128(139)140)121(202)170-93(63-75-40-45-80(183)46-41-75)114(195)164-87(34-20-56-155-131(145)146)107(188)162-84(29-10-14-50-135)109(190)166-90(30-11-15-51-136)126(207)179-60-24-37-101(179)122(203)171-94(64-76-42-47-81(184)48-43-76)115(196)165-88(35-21-57-156-132(147)148)108(189)163-89(112(193)175-99)36-22-58-157-133(149)150/h7-8,25-26,39-48,62,71-74,82-103,180-184H,9-24,27-38,49-61,63-70,134-138H2,1-6H3,(H,151,185)(H,158,198)(H,159,199)(H,160,186)(H,161,187)(H,162,188)(H,163,189)(H,164,195)(H,165,196)(H,166,190)(H,167,201)(H,168,200)(H,169,191)(H,170,202)(H,171,203)(H,172,192)(H,173,194)(H,174,205)(H,175,193)(H,176,197)(H,177,204)(H,208,209)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)/t73-,74-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1
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| InChIKey |
OEGSESZHGYFEGS-MRGRJGCWSA-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