General Information of the Compound
| Compound ID |
CP0401016
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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]-3-(4-iodophenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C139H221IN46O30S2
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| Molecular Weight |
3207.627
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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](Cc1ccc(I)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/C139H221IN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
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| InChIKey |
PRXAQWSMEGHPTG-ZNJXPDDDSA-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