General Information of the Compound
| Compound ID |
CP0541193
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C81H137N25O20
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| Molecular Weight |
1781.142
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)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](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C81H137N25O20/c1-9-80(7,104-70(120)56(38-47-23-15-12-16-24-47)99-67(117)55(39-48-30-35-90-36-31-48)100-76(126)81(8,10-2)105-71(121)59-40-49(110)42-106(59)73(123)58(43-107)93-45(4)109)75(125)101-57(41-61(84)112)68(118)95-52(25-17-18-32-82)69(119)103-79(5,6)74(124)102-62(44(3)108)72(122)97-51(27-20-34-92-78(88)89)64(114)96-53(28-29-60(83)111)66(116)94-50(26-19-33-91-77(86)87)65(115)98-54(63(85)113)37-46-21-13-11-14-22-46/h30-31,35-36,44,46-47,49-59,62,107-108,110H,9-29,32-34,37-43,82H2,1-8H3,(H2,83,111)(H2,84,112)(H2,85,113)(H,93,109)(H,94,116)(H,95,118)(H,96,114)(H,97,122)(H,98,115)(H,99,117)(H,100,126)(H,101,125)(H,102,124)(H,103,119)(H,104,120)(H,105,121)(H4,86,87,91)(H4,88,89,92)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+,80+,81+/m1/s1
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| InChIKey |
GKZAZQRYHHGKLK-UBKVOEGKSA-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