General Information of the Compound
| Compound ID |
CP0489091
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C80H143N25O17
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| Molecular Weight |
1727.182
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| Canonical SMILES |
CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C80H143N25O17/c1-10-50(94-66(112)51(29-20-34-90-77(84)85)96-70(116)56(37-43(2)3)93-46(7)107)65(111)101-58(40-48-25-16-12-17-26-48)71(117)102-59(41-49-27-18-13-19-28-49)72(118)103-60(42-62(82)109)73(119)100-57(38-44(4)5)74(120)105-80(8,9)76(122)104-63(45(6)106)75(121)98-53(31-22-36-92-79(88)89)67(113)97-54(32-33-61(81)108)69(115)95-52(30-21-35-91-78(86)87)68(114)99-55(64(83)110)39-47-23-14-11-15-24-47/h43-45,47-60,63,106H,10-42H2,1-9H3,(H2,81,108)(H2,82,109)(H2,83,110)(H,93,107)(H,94,112)(H,95,115)(H,96,116)(H,97,113)(H,98,121)(H,99,114)(H,100,119)(H,101,111)(H,102,117)(H,103,118)(H,104,122)(H,105,120)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t45-,50?,51+,52+,53+,54+,55?,56+,57+,58?,59?,60+,63+/m1/s1
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| InChIKey |
CGPMHVFAWJATPJ-KDLULZTBSA-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