General Information of the Compound
| Compound ID |
CP0557337
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| Compound Name |
2-[(2S,5R,8S,11S)-8-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[[(2S,3S)-2-[[(2S)-2-(furan-2-carbonylamino)-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-3,6,12,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2,2,2-trifluoroacetic acid
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| Formula |
C86H137F9N22O28
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| Molecular Weight |
2098.15
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(C[C@H]2CN[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc3ccccc3)C(=O)N2)nn1
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| InChI |
InChI=1S/C80H134N22O22.3C2HF3O2/c1-7-54(6)69(99-76(113)62(44-53(4)5)98-77(114)65-20-14-26-124-65)78(115)91-50-66(103)93-60(19-13-23-88-80(84)85)72(109)96-61(43-52(2)3)74(111)95-59(17-11-21-81)71(108)86-24-27-116-29-31-118-33-35-120-37-39-122-41-42-123-40-38-121-36-34-119-32-30-117-28-25-102-51-57(100-101-102)46-56-48-89-58(18-12-22-87-79(82)83)70(107)90-49-67(104)94-64(47-68(105)106)75(112)97-63(73(110)92-56)45-55-15-9-8-10-16-55;3*3-2(4,5)1(6)7/h8-10,14-16,20,26,51-54,56,58-64,69,89H,7,11-13,17-19,21-25,27-50,81H2,1-6H3,(H,86,108)(H,90,107)(H,91,115)(H,92,110)(H,93,103)(H,94,104)(H,95,111)(H,96,109)(H,97,112)(H,98,114)(H,99,113)(H,105,106)(H4,82,83,87)(H4,84,85,88);3*(H,6,7)/t54-,56-,58-,59-,60-,61-,62-,63+,64-,69-;;;/m0.../s1
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| InChIKey |
QMSXLTMSWGZJSI-YFSFSSGKSA-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