General Information of the Compound
| Compound ID |
CP0414745
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[8-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]octanoylamino]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 |
C52H93N15O11
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| Molecular Weight |
1104.41
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)NCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)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/C52H93N15O11/c1-7-8-19-36(64-50(77)41-23-18-29-67(41)51(78)38(62-35(6)68)21-16-27-58-52(55)56)47(74)57-26-15-11-9-10-12-24-42(69)60-33(4)45(72)61-34(5)46(73)63-37(20-13-14-25-53)48(75)59-31-43(70)66-28-17-22-40(66)49(76)65-39(44(54)71)30-32(2)3/h32-34,36-41H,7-31,53H2,1-6H3,(H2,54,71)(H,57,74)(H,59,75)(H,60,69)(H,61,72)(H,62,68)(H,63,73)(H,64,77)(H,65,76)(H4,55,56,58)/t33-,34-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
OGSZMOJCYQHDHJ-CMXLWBGLSA-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