General Information of the Compound
| Compound ID |
CP0812305
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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-[(2-amino-2-oxoethyl)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 |
C86H122N20O21S2
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| Molecular Weight |
1836.175
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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)NCC(N)=O
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| InChI |
InChI=1S/C86H122N20O21S2/c1-46(107)70(104-75(118)60(30-32-66(87)112)98-81(124)71(84(6,7)128)96-50(5)111)80(123)101-64(42-55-44-94-58-22-14-13-21-57(55)58)78(121)97-61(31-33-67(88)113)76(119)105-72(85(8,9)129)82(125)102-62(40-51-25-28-56(29-26-51)127-38-37-93-49(4)110)77(120)99-63(41-52-24-27-53-19-11-12-20-54(53)39-52)79(122)106-86(10,34-16-18-36-92-48(3)109)83(126)103-59(23-15-17-35-91-47(2)108)74(117)100-65(43-68(89)114)73(116)95-45-69(90)115/h11-14,19-22,24-29,39,44,46,59-65,70-72,94,107,128-129H,15-18,23,30-38,40-43,45H2,1-10H3,(H2,87,112)(H2,88,113)(H2,89,114)(H2,90,115)(H,91,108)(H,92,109)(H,93,110)(H,95,116)(H,96,111)(H,97,121)(H,98,124)(H,99,120)(H,100,117)(H,101,123)(H,102,125)(H,103,126)(H,104,118)(H,105,119)(H,106,122)/t46-,59+,60+,61+,62+,63+,64+,65+,70+,71-,72-,86+/m1/s1
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| InChIKey |
ZYEZUNLBRWLXJU-BRXGWDOISA-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