General Information of the Compound
| Compound ID |
CP0830137
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[(3S)-3-[2-[2-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethylcarbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]pentanediamide
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| Structure |
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| Formula |
C82H112N22O19S2
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| Molecular Weight |
1774.067
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| Canonical SMILES |
CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C82H112N22O19S2/c1-43(81(122)104-39-48-14-5-4-13-47(48)36-65(104)79(120)89-31-32-123-40-68(110)95-56(70(86)111)19-10-11-29-83)93-71(112)57(20-12-30-90-82(87)88)96-75(116)61(34-49-37-91-54-17-8-6-15-52(49)54)100-74(115)60(33-46-21-23-51(107)24-22-46)99-78(119)64(42-125)102-72(113)58(25-27-66(84)108)97-76(117)62(35-50-38-92-55-18-9-7-16-53(50)55)101-80(121)69(44(2)105)103-73(114)59(26-28-67(85)109)98-77(118)63(41-124)94-45(3)106/h4-9,13-18,21-24,37-38,43-44,56-65,69,91-92,105,107,124-125H,10-12,19-20,25-36,39-42,83H2,1-3H3,(H2,84,108)(H2,85,109)(H2,86,111)(H,89,120)(H,93,112)(H,94,106)(H,95,110)(H,96,116)(H,97,117)(H,98,118)(H,99,119)(H,100,115)(H,101,121)(H,102,113)(H,103,114)(H4,87,88,90)/t43-,44+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-/m0/s1
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| InChIKey |
QEQMCSRVZIENDX-QKAVZDCKSA-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