General Information of the Compound
| Compound ID |
CP0296459
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
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| Structure |
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| Formula |
C81H112N22O19
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| Molecular Weight |
1697.922
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| Canonical SMILES |
CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C81H112N22O19/c1-42(2)30-51(82)80(122)103-29-15-23-63(103)79(121)101-61(38-66(85)108)76(118)97-57(34-47-24-26-49(105)27-25-47)73(115)99-59(36-64(83)106)75(117)98-58(35-48-39-90-52-21-13-12-20-50(48)52)74(116)100-60(37-65(84)107)77(119)102-62(41-104)78(120)96-56(33-46-18-10-7-11-19-46)70(112)91-40-67(109)92-44(5)69(111)95-55(31-43(3)4)72(114)93-53(22-14-28-89-81(87)88)71(113)94-54(68(86)110)32-45-16-8-6-9-17-45/h6-13,16-21,24-27,39,42-44,51,53-63,90,104-105H,14-15,22-23,28-38,40-41,82H2,1-5H3,(H2,83,106)(H2,84,107)(H2,85,108)(H2,86,110)(H,91,112)(H,92,109)(H,93,114)(H,94,113)(H,95,111)(H,96,120)(H,97,118)(H,98,117)(H,99,115)(H,100,116)(H,101,121)(H,102,119)(H4,87,88,89)/t44-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
XMKWMECGWAVOHA-FUPXZEPHSA-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