General Information of the Compound
| Compound ID |
CP0510361
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-cyclohexylpropanoyl]amino]-3-cyclohexylpropanoyl]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 |
C86H151N29O19
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| Molecular Weight |
1895.338
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1cnc[nH]1)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/C86H151N29O19/c1-45(2)35-58(107-79(131)64(43-116)113-69(121)47(5)87)74(126)103-54(28-19-33-99-84(93)94)72(124)111-62(40-52-42-97-44-101-52)77(129)110-60(38-50-23-14-10-15-24-50)75(127)109-61(39-51-25-16-11-17-26-51)76(128)112-63(41-66(89)119)78(130)108-59(36-46(3)4)80(132)115-86(7,8)82(134)114-67(48(6)117)81(133)105-55(29-20-34-100-85(95)96)70(122)104-56(30-31-65(88)118)73(125)102-53(27-18-32-98-83(91)92)71(123)106-57(68(90)120)37-49-21-12-9-13-22-49/h42,44-51,53-64,67,116-117H,9-41,43,87H2,1-8H3,(H2,88,118)(H2,89,119)(H2,90,120)(H,97,101)(H,102,125)(H,103,126)(H,104,122)(H,105,133)(H,106,123)(H,107,131)(H,108,130)(H,109,127)(H,110,129)(H,111,124)(H,112,128)(H,113,121)(H,114,134)(H,115,132)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/t47-,48+,53-,54-,55-,56-,57?,58-,59-,60?,61?,62+,63-,64-,67-/m0/s1
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| InChIKey |
DQKKRUOGBSPTET-YIMQJUGWSA-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