General Information of the Compound
| Compound ID |
CP0374725
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C83H137N27O21
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| Molecular Weight |
1849.177
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(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](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C83H137N27O21/c1-40(2)33-56(106-78(129)61(39-111)108-67(118)44(9)96-47(12)113)73(124)99-51(21-16-30-93-81(87)88)69(120)97-45(10)68(119)103-59(37-48-19-14-13-15-20-48)75(126)104-57(34-41(3)4)74(125)107-60(38-63(85)116)76(127)105-58(35-42(5)6)77(128)109-64(43(7)8)79(130)110-65(46(11)112)80(131)101-53(23-18-32-95-83(91)92)70(121)100-54(28-29-62(84)115)72(123)98-52(22-17-31-94-82(89)90)71(122)102-55(66(86)117)36-49-24-26-50(114)27-25-49/h13-15,19-20,24-27,40-46,51-61,64-65,111-112,114H,16-18,21-23,28-39H2,1-12H3,(H2,84,115)(H2,85,116)(H2,86,117)(H,96,113)(H,97,120)(H,98,123)(H,99,124)(H,100,121)(H,101,131)(H,102,122)(H,103,119)(H,104,126)(H,105,127)(H,106,129)(H,107,125)(H,108,118)(H,109,128)(H,110,130)(H4,87,88,93)(H4,89,90,94)(H4,91,92,95)/t44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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| InChIKey |
GHZDTANYDBSHNU-IOZNDOSASA-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