General Information of the Compound
| Compound ID |
CP0579113
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| Compound Name |
5-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[2-[[(3R,6S,9S,12S,15S,18S,21R)-12-butyl-6-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-9-methyl-18-(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-21-[[(2S)-pyrrolidine-2-carbonyl]amino]-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacosane-3-carbonyl]amino]acetyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C147H208N26O43S2
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| Molecular Weight |
3091.554
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C147H208N26O43S2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-32-120(181)152-59-23-22-29-105(163-139(203)109(53-57-126(189)190)167-144(208)113(73-89-35-42-93(175)43-36-89)169-138(202)108(52-56-125(187)188)161-123(184)81-215-70-68-212-65-63-154-130(194)91-39-48-98(101(75-91)146(210)211)128-99-49-46-95(177)76-117(99)216-118-77-96(178)47-50-100(118)128)136(200)166-110(54-58-127(191)192)140(204)170-112(72-88-33-40-92(174)41-34-88)143(207)165-107(51-55-124(185)186)131(195)155-64-66-213-67-69-214-80-122(183)153-60-24-21-28-103(132(196)157-78-119(148)180)160-121(182)79-158-133(197)115-84-217-82-97(179)83-218-85-116(173-134(198)102-30-25-61-151-102)145(209)168-111(71-86(3)4)141(205)171-114(74-90-37-44-94(176)45-38-90)142(206)164-104(27-9-7-2)135(199)159-87(5)129(193)162-106(137(201)172-115)31-26-62-156-147(149)150/h33-50,75-77,86-87,102-116,151,174-177H,6-32,51-74,78-85H2,1-5H3,(H2,148,180)(H,152,181)(H,153,183)(H,154,194)(H,155,195)(H,157,196)(H,158,197)(H,159,199)(H,160,182)(H,161,184)(H,162,193)(H,163,203)(H,164,206)(H,165,207)(H,166,200)(H,167,208)(H,168,209)(H,169,202)(H,170,204)(H,171,205)(H,172,201)(H,173,198)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,210,211)(H4,149,150,156)/t87-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1
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| InChIKey |
YYWKOPKAOVRLBU-LCRLSUSQSA-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