General Information of the Compound
| Compound ID |
CP0550172
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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-[(2S)-2-[[(3R,6S,9S,12S,15S,18S,21R)-3-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-6-(3-carbamimidamidopropyl)-15-[(4-hydroxyphenyl)methyl]-9-methyl-12,18-bis(2-methylpropyl)-5,8,11,14,17,20,25-heptaoxo-1,23-dithia-4,7,10,13,16,19-hexazacyclohexacos-21-yl]carbamoyl]pyrrolidin-1-yl]-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 |
C140H195N23O42S2
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| Molecular Weight |
2936.353
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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)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C140H195N23O42S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-27-114(171)144-54-21-20-24-97(151-129(189)101(48-52-119(178)179)154-134(194)106(68-84-30-37-88(166)38-31-84)157-128(188)100(47-51-118(176)177)149-115(172)74-203-63-61-201-59-56-145-124(184)86-34-43-93(96(70-86)139(199)200)121-94-44-41-90(168)71-112(94)205-113-72-91(169)42-45-95(113)121)126(186)153-102(49-53-120(180)181)130(190)158-105(67-83-28-35-87(165)36-29-83)133(193)152-99(46-50-117(174)175)125(185)146-57-60-202-62-64-204-75-116(173)163-58-23-26-111(163)138(198)162-110-79-207-77-92(170)76-206-78-109(137(197)160-108(73-164)122(141)182)161-127(187)98(25-22-55-147-140(142)143)150-123(183)82(6)148-131(191)103(65-80(2)3)155-135(195)107(69-85-32-39-89(167)40-33-85)159-132(192)104(66-81(4)5)156-136(110)196/h28-45,70-72,80-82,97-111,164-168H,7-27,46-69,73-79H2,1-6H3,(H2,141,182)(H,144,171)(H,145,184)(H,146,185)(H,148,191)(H,149,172)(H,150,183)(H,151,189)(H,152,193)(H,153,186)(H,154,194)(H,155,195)(H,156,196)(H,157,188)(H,158,190)(H,159,192)(H,160,197)(H,161,187)(H,162,198)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,199,200)(H4,142,143,147)/t82-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-/m0/s1
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| InChIKey |
JSRXQKQUBCSKBL-JUEKKKGUSA-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