General Information of the Compound
| Compound ID |
CP0414736
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H83N15O11
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| Molecular Weight |
1034.275
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=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](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C47H83N15O11/c1-25(2)22-33(38(49)65)59-45(72)35-16-12-20-61(35)37(64)24-53-42(69)31(14-9-10-18-48)58-40(67)28(6)54-39(66)27(5)55-43(70)34(23-26(3)4)60-41(68)29(7)56-44(71)36-17-13-21-62(36)46(73)32(57-30(8)63)15-11-19-52-47(50)51/h25-29,31-36H,9-24,48H2,1-8H3,(H2,49,65)(H,53,69)(H,54,66)(H,55,70)(H,56,71)(H,57,63)(H,58,67)(H,59,72)(H,60,68)(H4,50,51,52)/t27-,28-,29-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
LLFWRBCCMZUDAS-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