General Information of the Compound
| Compound ID |
CP0459044
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylpropanoyl]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 |
C80H135N25O19
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| Molecular Weight |
1751.116
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)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/C80H135N25O19/c1-9-80(8,104-70(119)58-28-20-38-105(58)72(121)57(43-106)92-45(3)108)75(124)100-54(41-48-31-36-89-37-32-48)66(115)98-55(40-47-23-14-11-15-24-47)69(118)103-78(4,5)73(122)99-56(42-60(83)110)67(116)94-51(25-16-17-33-81)68(117)102-79(6,7)74(123)101-61(44(2)107)71(120)96-50(27-19-35-91-77(87)88)63(112)95-52(29-30-59(82)109)65(114)93-49(26-18-34-90-76(85)86)64(113)97-53(62(84)111)39-46-21-12-10-13-22-46/h31-32,36-37,44,46-47,49-58,61,106-107H,9-30,33-35,38-43,81H2,1-8H3,(H2,82,109)(H2,83,110)(H2,84,111)(H,92,108)(H,93,114)(H,94,116)(H,95,112)(H,96,120)(H,97,113)(H,98,115)(H,99,122)(H,100,124)(H,101,123)(H,102,117)(H,103,118)(H,104,119)(H4,85,86,90)(H4,87,88,91)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80+/m1/s1
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| InChIKey |
PDIAXGFHNNJICX-DCBOVOJGSA-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