General Information of the Compound
| Compound ID |
CP0469114
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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-[2-[2-[2-[2-[2-[2-[2-[2-(2-amino-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-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-carbamimidamidopentanoyl]amino]hexanamide
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| Formula |
C90H148N28O28S
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| Molecular Weight |
2102.409
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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)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C90H148N28O28S/c1-54(108-71(124)48-107-87(139)76(56(3)120)117-85(137)64(44-58-19-8-5-9-20-58)110-72(125)47-105-70(123)46-106-80(132)59(93)43-57-17-6-4-7-18-57)78(130)111-62(23-14-28-103-89(96)97)81(133)113-60(21-10-12-26-91)83(135)115-65(49-119)86(138)109-55(2)79(131)112-63(24-15-29-104-90(98)99)82(134)114-61(22-11-13-27-92)84(136)116-66(77(95)129)53-147-67-45-75(128)118(88(67)140)33-16-25-69(122)100-30-34-141-38-41-145-51-74(127)102-32-36-143-39-42-146-52-73(126)101-31-35-142-37-40-144-50-68(94)121/h4-9,17-20,54-56,59-67,76,119-120H,10-16,21-53,91-93H2,1-3H3,(H2,94,121)(H2,95,129)(H,100,122)(H,101,126)(H,102,127)(H,105,123)(H,106,132)(H,107,139)(H,108,124)(H,109,138)(H,110,125)(H,111,130)(H,112,131)(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)(H4,96,97,103)(H4,98,99,104)/t54-,55-,56+,59-,60-,61-,62-,63-,64-,65-,66-,67?,76-/m0/s1
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| InChIKey |
UTGYBEFFZRTSDU-LKFCIMGDSA-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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| ChEMBL ID | |||||||||||||||||||
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