General Information of the Compound
| Compound ID |
CP0477932
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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]propanoyl]amino]-3-hydroxypropanoyl]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 |
C136H216N46O31S2
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| Molecular Weight |
3055.649
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](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/C136H216N46O31S2/c1-73(2)106(180-126(208)105-36-21-61-181(105)128(210)86(141)25-7-11-51-137)127(209)177-100(69-184)121(203)162-75(4)108(190)175-101(70-185)122(204)172-95(64-76-38-45-82(186)46-39-76)116(198)168-91(33-19-59-159-135(150)151)114(196)176-99(68-183)120(202)161-74(3)107(189)154-54-14-10-29-94(130(212)213)170-123(205)102-71-214-215-72-103(179-119(201)98(67-79-37-44-80-23-5-6-24-81(80)63-79)171-113(195)88(30-16-56-156-132(144)145)163-109(191)85(140)26-15-55-155-131(142)143)124(206)173-96(65-77-40-47-83(187)48-41-77)117(199)166-89(31-17-57-157-133(146)147)110(192)164-87(27-8-12-52-138)112(194)169-93(28-9-13-53-139)129(211)182-62-22-35-104(182)125(207)174-97(66-78-42-49-84(188)50-43-78)118(200)167-90(32-18-58-158-134(148)149)111(193)165-92(115(197)178-102)34-20-60-160-136(152)153/h5-6,23-24,37-50,63,73-75,85-106,183-188H,7-22,25-36,51-62,64-72,137-141H2,1-4H3,(H,154,189)(H,161,202)(H,162,203)(H,163,191)(H,164,192)(H,165,193)(H,166,199)(H,167,200)(H,168,198)(H,169,194)(H,170,205)(H,171,195)(H,172,204)(H,173,206)(H,174,207)(H,175,190)(H,176,196)(H,177,209)(H,178,197)(H,179,201)(H,180,208)(H,212,213)(H4,142,143,155)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)/t74-,75-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1
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| InChIKey |
YECPRBJCADXBPY-MGKIFFHSSA-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