General Information of the Compound
| Compound ID |
CP0455763
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C58H103N17O11
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| Molecular Weight |
1214.57
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)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/C58H103N17O11/c1-31(2)26-43(67-36(11)76)52(82)72-45(28-33(5)6)54(84)74-46(29-34(7)8)55(85)73-44(27-32(3)4)53(83)69-41(18-15-25-66-58(63)64)51(81)75-47(35(9)10)56(86)70-39(16-12-13-23-59)49(79)68-40(17-14-24-65-57(61)62)50(80)71-42(48(60)78)30-37-19-21-38(77)22-20-37/h19-22,31-35,39-47,77H,12-18,23-30,59H2,1-11H3,(H2,60,78)(H,67,76)(H,68,79)(H,69,83)(H,70,86)(H,71,80)(H,72,82)(H,73,85)(H,74,84)(H,75,81)(H4,61,62,65)(H4,63,64,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
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| InChIKey |
VPLLJYZQZYTDSI-CSYZDTNESA-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