General Information of the Compound
| Compound ID |
CP0550171
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| Compound Name |
(2S)-4-amino-2-[[(5R,11S,14S,17S,20R)-5-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(5R,8S,11S,14S,17S,20R)-20-[(2-aminoacetyl)amino]-11-(3-amino-3-oxopropyl)-14-(3-carbamimidamidopropyl)-17-[(1R)-1-hydroxyethyl]-7,10,13,16,19-pentaoxo-8-propan-2-yl-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-14-(hydroxymethyl)-17-methyl-6,12,15,18-tetraoxo-3,22-dithia-7,13,16,19,28-pentazatricyclo[22.3.1.07,11]octacosa-1(28),24,26-triene-20-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C85H129N27O26S4
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| Molecular Weight |
2073.398
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSCc2cccc(CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1)n2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CC(N)=O)C(O)=O)n2
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| InChI |
InChI=1S/C85H129N27O26S4/c1-39(2)65-80(133)106-56(37-141-33-46-13-7-12-44(96-46)31-139-35-54(98-64(120)29-86)77(130)109-66(42(5)114)81(134)102-48(16-9-25-93-85(91)92)70(123)99-50(72(125)108-65)20-23-61(88)117)75(128)101-49(19-22-60(87)116)71(124)100-51(21-24-62(89)118)73(126)110-67(43(6)115)83(136)112-27-11-17-58(112)78(131)95-41(4)69(122)107-57-38-142-34-47-15-8-14-45(97-47)32-140-36-55(76(129)103-52(84(137)138)28-63(90)119)105-68(121)40(3)94-74(127)53(30-113)104-79(132)59-18-10-26-111(59)82(57)135/h7-8,12-15,39-43,48-59,65-67,113-115H,9-11,16-38,86H2,1-6H3,(H2,87,116)(H2,88,117)(H2,89,118)(H2,90,119)(H,94,127)(H,95,131)(H,98,120)(H,99,123)(H,100,124)(H,101,128)(H,102,134)(H,103,129)(H,104,132)(H,105,121)(H,106,133)(H,107,122)(H,108,125)(H,109,130)(H,110,126)(H,137,138)(H4,91,92,93)/t40-,41-,42+,43+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-,66-,67-/m0/s1
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| InChIKey |
DALOQLUHPYVDBY-ZADNOSPYSA-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