General Information of the Compound
| Compound ID |
CP0440864
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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]hexanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]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 |
C50H88N14O11
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| Molecular Weight |
1061.341
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C50H88N14O11/c1-10-12-17-33(44(70)55-27-40(66)63-23-15-20-38(63)47(73)61-36(41(51)67)25-28(3)4)59-43(69)31(8)56-42(68)30(7)57-46(72)37(26-29(5)6)62-45(71)34(18-13-11-2)60-48(74)39-21-16-24-64(39)49(75)35(58-32(9)65)19-14-22-54-50(52)53/h28-31,33-39H,10-27H2,1-9H3,(H2,51,67)(H,55,70)(H,56,68)(H,57,72)(H,58,65)(H,59,69)(H,60,74)(H,61,73)(H,62,71)(H4,52,53,54)/t30-,31-,33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
NPDMNWCGOHFTJB-LOIKTUNESA-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