General Information of the Compound
| Compound ID |
CP0474063
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| Compound Name |
(3S)-3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C55H85N13O17S
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| Molecular Weight |
1232.426
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
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| InChI |
InChI=1S/C55H85N13O17S/c1-6-30(4)45(54(84)58-27-42(71)60-35(23-29(2)3)48(78)61-32(46(57)76)19-22-86-5)67-51(81)36(24-31-13-8-7-9-14-31)63-49(79)38(26-44(74)75)65-50(80)37(25-43(72)73)64-47(77)33(15-10-11-20-56)62-52(82)39(28-69)66-53(83)40-16-12-21-68(40)55(85)34-17-18-41(70)59-34/h7-9,13-14,29-30,32-40,45,69H,6,10-12,15-28,56H2,1-5H3,(H2,57,76)(H,58,84)(H,59,70)(H,60,71)(H,61,78)(H,62,82)(H,63,79)(H,64,77)(H,65,80)(H,66,83)(H,67,81)(H,72,73)(H,74,75)/t30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1
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| InChIKey |
BNUSSKKHHZBLPZ-VHYRLEJSSA-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