General Information of the Compound
| Compound ID |
CP0492235
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C91H150N24O32
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| Molecular Weight |
2092.337
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C91H150N24O32/c1-14-44(9)70(114-82(138)59(39-62(94)120)108-84(140)67(95)47(12)117)87(143)103-50(24-19-20-34-92)76(132)115-72(48(13)118)89(145)104-52(27-31-64(123)124)74(130)101-54(29-33-66(127)128)78(134)113-71(45(10)15-2)88(144)110-60(40-116)83(139)102-53(28-32-65(125)126)77(133)111-69(43(7)8)86(142)109-58(38-61(93)119)80(136)106-56(36-41(3)4)81(137)112-68(42(5)6)85(141)99-46(11)73(129)100-51(26-30-63(121)122)75(131)107-57(37-49-22-17-16-18-23-49)79(135)105-55(90(146)147)25-21-35-98-91(96)97/h16-18,22-23,41-48,50-60,67-72,116-118H,14-15,19-21,24-40,92,95H2,1-13H3,(H2,93,119)(H2,94,120)(H,99,141)(H,100,129)(H,101,130)(H,102,139)(H,103,143)(H,104,145)(H,105,135)(H,106,136)(H,107,131)(H,108,140)(H,109,142)(H,110,144)(H,111,133)(H,112,137)(H,113,134)(H,114,138)(H,115,132)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,146,147)(H4,96,97,98)/t44-,45-,46-,47+,48+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
PBBKPYKFESCJET-DLSSGZJPSA-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