General Information of the Compound
| Compound ID |
CP0903682
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)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 |
C84H120N20O20S2
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| Molecular Weight |
1794.138
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)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/C84H120N20O20S2/c1-43(2)41-84(10,81(123)101-55(21-15-16-33-91-45(4)106)71(113)98-62(40-66(89)111)76(118)96-58(70(90)112)39-65(88)110)104-77(119)60(37-48-22-25-49-17-11-12-18-50(49)35-48)97-74(116)59(36-47-23-26-52(27-24-47)124-34-32-85)100-80(122)69(83(8,9)126)103-73(115)57(29-31-64(87)109)94-75(117)61(38-51-42-92-54-20-14-13-19-53(51)54)99-78(120)67(44(3)105)102-72(114)56(28-30-63(86)108)95-79(121)68(82(6,7)125)93-46(5)107/h11-14,17-20,22-27,35,42-44,55-62,67-69,92,105,125-126H,15-16,21,28-34,36-41,85H2,1-10H3,(H2,86,108)(H2,87,109)(H2,88,110)(H2,89,111)(H2,90,112)(H,91,106)(H,93,107)(H,94,117)(H,95,121)(H,96,118)(H,97,116)(H,98,113)(H,99,120)(H,100,122)(H,101,123)(H,102,114)(H,103,115)(H,104,119)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68-,69-,84+/m1/s1
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| InChIKey |
CTHMEAHKPTYRIU-YQWXFBQZSA-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