General Information of the Compound
| Compound ID |
CP0524379
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[[(2S)-6-amino-1-[(2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[[2-[(4-benzoylbenzoyl)amino]acetyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C70H87IN16O15
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| Molecular Weight |
1519.467
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| Canonical SMILES |
COc1ccc(C[C@@H](NC(=O)CNC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
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| InChI |
InChI=1S/C70H87IN16O15/c1-102-46-26-19-41(20-27-46)36-52(80-59(91)39-79-62(94)45-24-22-44(23-25-45)60(92)43-14-6-3-7-15-43)65(97)85-53(35-40-12-4-2-5-13-40)66(98)81-49(28-30-57(73)89)64(96)86-54(38-58(74)90)67(99)83-50(16-8-9-31-72)69(101)87-33-11-18-55(87)68(100)82-48(17-10-32-78-70(76)77)63(95)84-51(61(75)93)37-42-21-29-56(88)47(71)34-42/h2-7,12-15,19-27,29,34,48-55,88H,8-11,16-18,28,30-33,35-39,72H2,1H3,(H2,73,89)(H2,74,90)(H2,75,93)(H,79,94)(H,80,91)(H,81,98)(H,82,100)(H,83,99)(H,84,95)(H,85,97)(H,86,96)(H4,76,77,78)/t48-,49-,50-,51-,52+,53-,54-,55+/m0/s1
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| InChIKey |
DKKRPOLVVBUVAA-SLXLDTPDSA-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