General Information of the Compound
| Compound ID |
CP0578265
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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-[[(3S,6S,9S,12S,15R,23R,26S)-6-(3-amino-3-oxopropyl)-9-(3-carbamimidamidopropyl)-23-carbamoyl-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosan-15-yl]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 |
C131H178N22O41S2
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| Molecular Weight |
2781.112
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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)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(N)=O
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| InChI |
InChI=1S/C131H178N22O41S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-106(162)136-52-17-16-20-90(142-121(179)95(45-50-111(169)170)146-125(183)98(64-77-26-33-81(156)34-27-77)148-120(178)93(44-49-110(167)168)140-107(163)69-192-61-59-190-57-54-137-116(174)79-30-39-86(89(66-79)130(188)189)113-87-40-37-83(158)67-103(87)194-104-68-84(159)38-41-88(104)113)118(176)145-96(46-51-112(171)172)122(180)149-97(63-76-24-31-80(155)32-25-76)124(182)143-92(43-48-109(165)166)117(175)138-55-58-191-60-62-193-70-108(164)141-101-74-196-72-85(160)71-195-73-100(115(133)173)151-127(185)102-22-19-56-153(102)129(187)99(65-78-28-35-82(157)36-29-78)150-123(181)94(42-47-105(132)161)144-119(177)91(21-18-53-139-131(134)135)147-128(186)114(75(2)154)152-126(101)184/h24-41,66-68,75,90-102,114,154-158H,3-23,42-65,69-74H2,1-2H3,(H2,132,161)(H2,133,173)(H,136,162)(H,137,174)(H,138,175)(H,140,163)(H,141,164)(H,142,179)(H,143,182)(H,144,177)(H,145,176)(H,146,183)(H,147,186)(H,148,178)(H,149,180)(H,150,181)(H,151,185)(H,152,184)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,188,189)(H4,134,135,139)/t75-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,114+/m1/s1
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| InChIKey |
RXLQPJAGXHHDMC-VMQDGMSWSA-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