General Information of the Compound
| Compound ID |
CP0468875
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
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| Structure |
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| Formula |
C51H90N14O8
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| Molecular Weight |
1027.371
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C51H90N14O8/c1-12-31(9)41(65-50(73)42(32(10)13-2)64-47(70)39(26-29(5)6)62-46(69)38(25-28(3)4)59-33(11)66)49(72)61-37(18-16-24-57-51(55)56)45(68)63-40(30(7)8)48(71)60-36(17-14-15-23-52)44(67)58-27-34-19-21-35(22-20-34)43(53)54/h19-22,28-32,36-42H,12-18,23-27,52H2,1-11H3,(H3,53,54)(H,58,67)(H,59,66)(H,60,71)(H,61,72)(H,62,69)(H,63,68)(H,64,70)(H,65,73)(H4,55,56,57)/t31-,32-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
AJSWWDBSWUQXGP-JDARXXOZSA-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