General Information of the Compound
| Compound ID |
CP0471710
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-1-[(2S)-3-hydroxy-2-(2-methylpropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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 |
C86H148N28O19
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| Molecular Weight |
1878.307
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)C(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)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C86H148N28O19/c1-46(2)37-58(78(129)113-86(6,7)82(133)112-67(48(5)116)80(131)104-55(29-19-35-99-85(94)95)70(121)102-56(31-32-65(87)117)73(124)101-53(27-17-33-97-83(90)91)71(122)105-57(68(89)119)38-49-21-11-8-12-22-49)106-77(128)62(42-66(88)118)110-75(126)60(40-51-25-15-10-16-26-51)107-74(125)59(39-50-23-13-9-14-24-50)108-76(127)61(41-52-43-96-45-100-52)109-72(123)54(28-18-34-98-84(92)93)103-79(130)64-30-20-36-114(64)81(132)63(44-115)111-69(120)47(3)4/h43,45-51,53-64,67,115-116H,8-42,44H2,1-7H3,(H2,87,117)(H2,88,118)(H2,89,119)(H,96,100)(H,101,124)(H,102,121)(H,103,130)(H,104,131)(H,105,122)(H,106,128)(H,107,125)(H,108,127)(H,109,123)(H,110,126)(H,111,120)(H,112,133)(H,113,129)(H4,90,91,97)(H4,92,93,98)(H4,94,95,99)/t48-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64-,67+/m1/s1
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| InChIKey |
KJXPUHQXSGXNBQ-FHRYEARPSA-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