General Information of the Compound
| Compound ID |
CP0558933
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| Compound Name |
(2S)-5-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C100H172N38O22S
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| Molecular Weight |
2290.787
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| Canonical SMILES |
COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)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](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC
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| InChI |
InChI=1S/C100H172N38O22S/c1-4-47-135-48-18-23-59(135)56-124-81(144)60-53-58(54-73(159-2)80(60)160-3)22-21-52-161-74-55-79(143)138(93(74)156)49-11-5-6-34-77(141)123-57-78(142)125-61(26-12-41-117-95(105)106)82(145)126-62(24-7-9-39-101)83(146)127-63(25-8-10-40-102)84(147)128-64(27-13-42-118-96(107)108)85(148)129-66(29-15-44-120-98(111)112)87(150)132-68(35-37-75(103)139)89(152)131-65(28-14-43-119-97(109)110)86(149)130-67(30-16-45-121-99(113)114)88(151)133-69(31-17-46-122-100(115)116)91(154)137-51-20-33-72(137)92(155)136-50-19-32-71(136)90(153)134-70(94(157)158)36-38-76(104)140/h4,53-54,59,61-72,74H,1,5-52,55-57,101-102H2,2-3H3,(H2,103,139)(H2,104,140)(H,123,141)(H,124,144)(H,125,142)(H,126,145)(H,127,146)(H,128,147)(H,129,148)(H,130,149)(H,131,152)(H,132,150)(H,133,151)(H,134,153)(H,157,158)(H4,105,106,117)(H4,107,108,118)(H4,109,110,119)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)/t59-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74?/m0/s1
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| InChIKey |
JTBUMIDWZWHPHA-NQWOSTQESA-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