General Information of the Compound
| Compound ID |
CP0414739
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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-phenylbutanoyl]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 |
C54H89N15O11
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| Molecular Weight |
1124.4
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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)N[C@@H](CCc1ccccc1)C(=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/C54H89N15O11/c1-7-8-19-38(66-52(79)43-23-16-29-69(43)53(80)40(63-35(6)70)21-14-27-59-54(57)58)50(77)65-39(25-24-36-17-10-9-11-18-36)49(76)62-33(4)46(73)61-34(5)47(74)64-37(20-12-13-26-55)48(75)60-31-44(71)68-28-15-22-42(68)51(78)67-41(45(56)72)30-32(2)3/h9-11,17-18,32-34,37-43H,7-8,12-16,19-31,55H2,1-6H3,(H2,56,72)(H,60,75)(H,61,73)(H,62,76)(H,63,70)(H,64,74)(H,65,77)(H,66,79)(H,67,78)(H4,57,58,59)/t33-,34-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
FPXSISIPFFZCJV-XEDGPQHUSA-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