General Information of the Compound
| Compound ID |
CP0419546
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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-[3-[2-[2-[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-hydroxyphenyl)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoic acid
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| Structure |
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| Formula |
C136H217N41O31S2
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| Molecular Weight |
2986.622
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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(O)cc1)C(=O)NCCOCCOCCOCCC(=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/C136H217N41O31S2/c1-78(2)68-98(166-123(196)104(75-179)172-128(201)110(79(3)4)175-127(200)108-34-20-60-176(108)129(202)90(141)24-7-11-50-137)118(191)171-103(74-178)122(195)167-99(70-80-36-43-86(180)44-37-80)112(185)153-59-63-207-65-67-208-66-64-206-62-49-109(183)152-53-14-10-28-97(131(204)205)165-124(197)105-76-209-210-77-106(174-121(194)102(73-83-35-42-84-22-5-6-23-85(84)69-83)168-116(189)92(29-16-55-155-133(144)145)159-111(184)89(140)25-15-54-154-132(142)143)125(198)169-100(71-81-38-45-87(181)46-39-81)119(192)162-93(30-17-56-156-134(146)147)113(186)160-91(26-8-12-51-138)115(188)164-96(27-9-13-52-139)130(203)177-61-21-33-107(177)126(199)170-101(72-82-40-47-88(182)48-41-82)120(193)163-94(31-18-57-157-135(148)149)114(187)161-95(117(190)173-105)32-19-58-158-136(150)151/h5-6,22-23,35-48,69,78-79,89-108,110,178-182H,7-21,24-34,49-68,70-77,137-141H2,1-4H3,(H,152,183)(H,153,185)(H,159,184)(H,160,186)(H,161,187)(H,162,192)(H,163,193)(H,164,188)(H,165,197)(H,166,196)(H,167,195)(H,168,189)(H,169,198)(H,170,199)(H,171,191)(H,172,201)(H,173,190)(H,174,194)(H,175,200)(H,204,205)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,110-/m0/s1
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| InChIKey |
KBQJBUABIPSFLI-KHYQVSPVSA-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