General Information of the Compound
| Compound ID |
CP0404191
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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]-5-(diaminomethylideneamino)pentanoyl]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 |
C81H138N28O19
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| Molecular Weight |
1808.172
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(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/C81H138N28O19/c1-44(111)62(73(125)101-51(26-17-35-95-79(90)91)64(116)99-53(28-29-60(83)113)67(119)97-49(24-15-33-93-77(86)87)65(117)102-54(63(85)115)39-46-19-9-7-10-20-46)106-76(128)81(5,6)107-70(122)52(23-13-14-32-82)98-69(121)57(42-61(84)114)105-75(127)80(3,4)108-71(123)56(40-47-21-11-8-12-22-47)104-68(120)55(41-48-30-36-92-37-31-48)103-66(118)50(25-16-34-94-78(88)89)100-72(124)59-27-18-38-109(59)74(126)58(43-110)96-45(2)112/h30-31,36-37,44,46-47,49-59,62,110-111H,7-29,32-35,38-43,82H2,1-6H3,(H2,83,113)(H2,84,114)(H2,85,115)(H,96,112)(H,97,119)(H,98,121)(H,99,116)(H,100,124)(H,101,125)(H,102,117)(H,103,118)(H,104,120)(H,105,127)(H,106,128)(H,107,122)(H,108,123)(H4,86,87,93)(H4,88,89,94)(H4,90,91,95)/t44-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59-,62+/m1/s1
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| InChIKey |
KDTMDJNMLUBYLF-WHFCCOPXSA-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