General Information of the Compound
| Compound ID |
CP0517689
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| Compound Name |
CHEMBL4226347
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| Formula |
C132H226N36O32
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| Molecular Weight |
2829.48
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCC[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)C(O)=O
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| InChI |
InChI=1S/C132H226N36O32/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-44-105(174)152-75-86-45-47-87(48-46-86)111(179)159-95(125(193)194)50-52-106(175)145-60-33-64-197-66-68-199-69-67-198-65-34-61-147-108(177)80-200-79-107(176)146-55-28-26-39-89(133)112(180)148-56-29-27-40-93(120(188)166-132(5,6)127(196)165-109(82(2)170)123(191)158-92(43-32-59-151-130(141)142)113(181)156-94(49-51-103(134)172)116(184)154-90(41-30-57-149-128(137)138)114(182)160-96(110(136)178)70-83-35-21-19-22-36-83)155-118(186)99(74-104(135)173)164-126(195)131(3,4)167-121(189)98(71-84-37-23-20-24-38-84)162-117(185)97(72-85-53-62-143-63-54-85)161-115(183)91(42-31-58-150-129(139)140)157-122(190)102-73-88(171)77-168(102)124(192)101(78-169)163-119(187)100-76-144-81-153-100/h53-54,62-63,76,81-84,86-99,101-102,109,169-171H,7-52,55-61,64-75,77-80,133H2,1-6H3,(H2,134,172)(H2,135,173)(H2,136,178)(H,144,153)(H,145,175)(H,146,176)(H,147,177)(H,148,180)(H,152,174)(H,154,184)(H,155,186)(H,156,181)(H,157,190)(H,158,191)(H,159,179)(H,160,182)(H,161,183)(H,162,185)(H,163,187)(H,164,195)(H,165,196)(H,166,188)(H,167,189)(H,193,194)(H4,137,138,149)(H4,139,140,150)(H4,141,142,151)/t82-,86-,87-,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,101+,102-,109+/m1/s1
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| InChIKey |
OLIOTAJIEHKCAP-CIGREEKZSA-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