General Information of the Compound
| Compound ID |
CP0435011
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| Compound Name |
(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C48H88N18O11
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| Molecular Weight |
1093.347
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C48H88N18O11/c1-25(2)22-34(38(50)69)64-40(71)27(5)58-37(68)24-57-42(73)31(14-9-10-18-49)62-41(72)29(7)59-39(70)28(6)60-44(75)35(23-26(3)4)65-43(74)32(15-11-19-55-47(51)52)63-45(76)36-17-13-21-66(36)46(77)33(61-30(8)67)16-12-20-56-48(53)54/h25-29,31-36H,9-24,49H2,1-8H3,(H2,50,69)(H,57,73)(H,58,68)(H,59,70)(H,60,75)(H,61,67)(H,62,72)(H,63,76)(H,64,71)(H,65,74)(H4,51,52,55)(H4,53,54,56)/t27-,28-,29-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
VHQMZRINIWIQIE-PNXCXIMVSA-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