General Information of the Compound
| Compound ID |
CP0415078
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C102H155N19O20
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| Molecular Weight |
1967.475
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C102H155N19O20/c1-14-15-16-17-18-19-20-21-22-23-24-25-29-40-82(127)109-76(53-66-34-27-26-28-35-66)93(133)116-83(60(6)7)96(136)117-84(61(8)9)97(137)120-87(65(13)124)100(140)115-80(52-59(4)5)101(141)121-50-33-39-81(121)95(135)112-75(51-58(2)3)91(131)111-79(56-69-57-107-73-37-31-30-36-72(69)73)90(130)108-62(10)89(129)118-85(63(11)122)98(138)114-78(55-68-43-47-71(126)48-44-68)94(134)119-86(64(12)123)99(139)113-77(54-67-41-45-70(125)46-42-67)92(132)110-74(88(103)128)38-32-49-106-102(104)105/h26-28,30-31,34-37,41-48,57-65,74-81,83-87,107,122-126H,14-25,29,32-33,38-40,49-56H2,1-13H3,(H2,103,128)(H,108,130)(H,109,127)(H,110,132)(H,111,131)(H,112,135)(H,113,139)(H,114,138)(H,115,140)(H,116,133)(H,117,136)(H,118,129)(H,119,134)(H,120,137)(H4,104,105,106)/t62-,63+,64+,65+,74-,75-,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-,87-/m0/s1
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| InChIKey |
LSVZNWWEUBMION-DLFROEDYSA-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