General Information of the Compound
| Compound ID |
CP0469110
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| Compound Name |
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2R)-1-amino-3-[1-[4-(cyclooctylamino)-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
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| Formula |
C80H129N25O19S
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| Molecular Weight |
1777.135
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NC2CCCCCCC2)C1=O)C(N)=O
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| InChI |
InChI=1S/C80H129N25O19S/c1-46(94-63(110)43-93-77(123)66(48(3)107)104-75(121)57(39-50-24-11-8-12-25-50)97-64(111)42-91-62(109)41-92-70(116)52(83)38-49-22-9-7-10-23-49)68(114)98-55(30-19-35-89-79(85)86)71(117)100-53(28-15-17-33-81)73(119)102-58(44-106)76(122)95-47(2)69(115)99-56(31-20-36-90-80(87)88)72(118)101-54(29-16-18-34-82)74(120)103-59(67(84)113)45-125-60-40-65(112)105(78(60)124)37-21-32-61(108)96-51-26-13-5-4-6-14-27-51/h7-12,22-25,46-48,51-60,66,106-107H,4-6,13-21,26-45,81-83H2,1-3H3,(H2,84,113)(H,91,109)(H,92,116)(H,93,123)(H,94,110)(H,95,122)(H,96,108)(H,97,111)(H,98,114)(H,99,115)(H,100,117)(H,101,118)(H,102,119)(H,103,120)(H,104,121)(H4,85,86,89)(H4,87,88,90)/t46-,47-,48+,52-,53-,54-,55-,56-,57-,58-,59-,60?,66-/m0/s1
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| InChIKey |
INAHJMKFQCZHSW-QAPZYRSVSA-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