General Information of the Compound
| Compound ID |
CP0567924
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| Compound Name |
(3S)-4-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-(hexadecanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C101H151N19O23
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| Molecular Weight |
1999.429
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=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(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C101H151N19O23/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-33-81(127)116-83(58(6)7)96(139)119-86(62(11)123)99(142)115-79(49-57(4)5)100(143)120-47-28-32-80(120)95(138)112-74(48-56(2)3)91(134)110-77(53-66-55-106-71-30-26-25-29-70(66)71)90(133)107-59(8)88(131)117-84(60(9)121)97(140)114-76(52-65-38-44-69(126)45-39-65)94(137)118-85(61(10)122)98(141)113-75(51-64-36-42-68(125)43-37-64)92(135)108-72(31-27-46-105-101(103)104)89(132)111-78(54-82(128)129)93(136)109-73(87(102)130)50-63-34-40-67(124)41-35-63/h25-26,29-30,34-45,55-62,72-80,83-86,106,121-126H,12-24,27-28,31-33,46-54H2,1-11H3,(H2,102,130)(H,107,133)(H,108,135)(H,109,136)(H,110,134)(H,111,132)(H,112,138)(H,113,141)(H,114,140)(H,115,142)(H,116,127)(H,117,131)(H,118,137)(H,119,139)(H,128,129)(H4,103,104,105)/t59-,60+,61+,62+,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-,85-,86-/m0/s1
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| InChIKey |
NYPFBCRQZYCEKF-CUXWTHHISA-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