General Information of the Compound
| Compound ID |
CP0553479
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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-1,4,7,10,13,24,27,30-octazabicyclo[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-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C140H223N45O31S2
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| Molecular Weight |
3096.742
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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)N[C@@H](CCCN=C(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](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1)C(O)=O
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| InChI |
InChI=1S/C140H223N45O31S2/c1-76(2)64-99(174-127(208)106(73-188)181-131(212)111(77(3)4)183-130(211)109-37-22-62-184(109)132(213)90(145)26-8-12-52-141)120(201)180-105(72-187)126(207)176-100(66-79-39-46-86(189)47-40-79)121(202)171-96(35-21-61-164-140(156)157)119(200)179-104(71-186)125(206)165-78(5)112(193)158-55-15-11-30-98(134(215)216)173-113(194)85-70-110(192)91(31-17-57-160-136(148)149)166-115(196)94(33-19-59-162-138(152)153)169-123(204)102(68-81-43-50-88(191)51-44-81)178-129(210)108-36-23-63-185(108)133(214)97(29-10-14-54-143)172-117(198)92(28-9-13-53-142)168-116(197)95(34-20-60-163-139(154)155)170-122(203)101(67-80-41-48-87(190)49-42-80)177-128(209)107(75-218-217-74-85)182-124(205)103(69-82-38-45-83-24-6-7-25-84(83)65-82)175-118(199)93(32-18-58-161-137(150)151)167-114(195)89(144)27-16-56-159-135(146)147/h6-7,24-25,38-51,65,76-78,85,89-109,111,186-191H,8-23,26-37,52-64,66-75,141-145H2,1-5H3,(H,158,193)(H,165,206)(H,166,196)(H,167,195)(H,168,197)(H,169,204)(H,170,203)(H,171,202)(H,172,198)(H,173,194)(H,174,208)(H,175,199)(H,176,207)(H,177,209)(H,178,210)(H,179,200)(H,180,201)(H,181,212)(H,182,205)(H,183,211)(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)/t78-,85-,89-,90-,91-,92-,93-,94-,95-,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,111-/m0/s1
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| InChIKey |
FVOHIUUNGRHKCS-INEKUUKHSA-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