General Information of the Compound
| Compound ID |
CP0008202
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| Compound Name |
2-[(2S,5R,8S,11S)-8-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]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 |
C116H197F9N22O43
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| Molecular Weight |
2758.945
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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)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(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/C110H194N22O37.3C2HF3O2/c1-7-84(6)99(129-106(143)92(74-83(4)5)128-107(144)95-20-14-26-169-95)108(145)121-80-96(133)123-90(19-13-23-118-110(114)115)102(139)126-91(73-82(2)3)104(141)125-89(17-11-21-111)101(138)116-24-27-146-29-31-148-33-35-150-37-39-152-41-43-154-45-47-156-49-51-158-53-55-160-57-59-162-61-63-164-65-67-166-69-71-168-72-70-167-68-66-165-64-62-163-60-58-161-56-54-159-52-50-157-48-46-155-44-42-153-40-38-151-36-34-149-32-30-147-28-25-132-81-87(130-131-132)76-86-78-119-88(18-12-22-117-109(112)113)100(137)120-79-97(134)124-94(77-98(135)136)105(142)127-93(103(140)122-86)75-85-15-9-8-10-16-85;3*3-2(4,5)1(6)7/h8-10,14-16,20,26,81-84,86,88-94,99,119H,7,11-13,17-19,21-25,27-80,111H2,1-6H3,(H,116,138)(H,120,137)(H,121,145)(H,122,140)(H,123,133)(H,124,134)(H,125,141)(H,126,139)(H,127,142)(H,128,144)(H,129,143)(H,135,136)(H4,112,113,117)(H4,114,115,118);3*(H,6,7)/t84-,86-,88-,89-,90-,91-,92-,93+,94-,99-;;;/m0.../s1
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| InChIKey |
CPWKKXCASCQESF-ZPEHWQGGSA-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