General Information of the Compound
| Compound ID |
CP0703816
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-acetamidoethoxy)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C88H125N21O22S2
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| Molecular Weight |
1893.227
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCNC(C)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C88H125N21O22S2/c1-46(110)71(107-76(121)60(30-32-67(89)115)100-83(128)72(86(6,7)132)98-50(5)114)82(127)104-65(42-55-45-97-58-22-14-13-21-57(55)58)79(124)99-61(31-33-68(90)116)77(122)108-73(87(8,9)133)84(129)105-63(40-51-25-28-56(29-26-51)131-38-37-96-49(4)113)78(123)102-64(41-52-24-27-53-19-11-12-20-54(53)39-52)81(126)109-88(10,34-16-18-36-95-48(3)112)85(130)106-59(23-15-17-35-94-47(2)111)75(120)103-66(44-70(92)118)80(125)101-62(74(93)119)43-69(91)117/h11-14,19-22,24-29,39,45-46,59-66,71-73,97,110,132-133H,15-18,23,30-38,40-44H2,1-10H3,(H2,89,115)(H2,90,116)(H2,91,117)(H2,92,118)(H2,93,119)(H,94,111)(H,95,112)(H,96,113)(H,98,114)(H,99,124)(H,100,128)(H,101,125)(H,102,123)(H,103,120)(H,104,127)(H,105,129)(H,106,130)(H,107,121)(H,108,122)(H,109,126)/t46-,59+,60+,61+,62+,63+,64+,65+,66+,71+,72-,73-,88+/m1/s1
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| InChIKey |
LMRRVYILVSMCJA-OJQCMSNZSA-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