General Information of the Compound
| Compound ID |
CP0419585
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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-phenylpropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C139H222N46O30S2
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| Molecular Weight |
3081.731
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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](Cc1ccccc1)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/C139H222N46O30S2/c1-76(2)65-97(173-125(206)104(73-188)180-130(211)109(77(3)4)183-129(210)108-42-25-63-184(108)131(212)88(144)31-11-15-53-140)118(199)179-103(72-187)124(205)175-98(67-79-27-7-6-8-28-79)119(200)170-93(39-23-61-162-138(153)154)116(197)178-102(71-186)123(204)164-78(5)110(191)157-56-18-14-35-96(133(214)215)172-126(207)105-74-216-217-75-106(182-122(203)101(70-82-43-48-83-29-9-10-30-84(83)66-82)174-115(196)90(36-20-58-159-135(147)148)165-111(192)87(143)32-19-57-158-134(145)146)127(208)176-99(68-80-44-49-85(189)50-45-80)120(201)168-91(37-21-59-160-136(149)150)112(193)166-89(33-12-16-54-141)114(195)171-95(34-13-17-55-142)132(213)185-64-26-41-107(185)128(209)177-100(69-81-46-51-86(190)52-47-81)121(202)169-92(38-22-60-161-137(151)152)113(194)167-94(117(198)181-105)40-24-62-163-139(155)156/h6-10,27-30,43-52,66,76-78,87-109,186-190H,11-26,31-42,53-65,67-75,140-144H2,1-5H3,(H,157,191)(H,164,204)(H,165,192)(H,166,193)(H,167,194)(H,168,201)(H,169,202)(H,170,200)(H,171,195)(H,172,207)(H,173,206)(H,174,196)(H,175,205)(H,176,208)(H,177,209)(H,178,197)(H,179,199)(H,180,211)(H,181,198)(H,182,203)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t78-,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 |
PUSXVUWZMIWFFS-FPYWRQJYSA-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