General Information of the Compound
| Compound ID |
CP0385111
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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]-methylamino]-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 |
C140H224N46O31S2
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| Molecular Weight |
3111.757
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)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/C140H224N46O31S2/c1-76(2)65-98(174-126(208)105(73-189)181-130(212)110(77(3)4)184(6)133(215)109-38-24-64-186(109)131(213)89(145)27-9-13-53-141)119(201)180-104(72-188)125(207)176-99(67-79-40-47-85(190)48-41-79)120(202)171-94(35-21-61-163-139(154)155)117(199)179-103(71-187)124(206)165-78(5)111(193)158-56-16-12-31-97(134(216)217)173-127(209)106-74-218-219-75-107(183-123(205)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-116(198)91(32-18-58-160-136(148)149)166-112(194)88(144)28-17-57-159-135(146)147)128(210)177-100(68-80-42-49-86(191)50-43-80)121(203)169-92(33-19-59-161-137(150)151)113(195)167-90(29-10-14-54-142)115(197)172-96(30-11-15-55-143)132(214)185-63-23-37-108(185)129(211)178-101(69-81-44-51-87(192)52-45-81)122(204)170-93(34-20-60-162-138(152)153)114(196)168-95(118(200)182-106)36-22-62-164-140(156)157/h7-8,25-26,39-52,66,76-78,88-110,187-192H,9-24,27-38,53-65,67-75,141-145H2,1-6H3,(H,158,193)(H,165,206)(H,166,194)(H,167,195)(H,168,196)(H,169,203)(H,170,204)(H,171,202)(H,172,197)(H,173,209)(H,174,208)(H,175,198)(H,176,207)(H,177,210)(H,178,211)(H,179,199)(H,180,201)(H,181,212)(H,182,200)(H,183,205)(H,216,217)(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-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1
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| InChIKey |
OCXADRAOSVWAKR-QHEUAXHBSA-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