General Information of the Compound
| Compound ID |
CP0960286
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| Compound Name |
(4S)-4-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-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]-5-amino-5-oxopentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-[4-(2-aminoethoxy)phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C78H107N19O21S2
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| Molecular Weight |
1710.96
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C78H107N19O21S2/c1-38(98)61(95-66(108)48(23-26-56(80)100)88-73(115)62(77(5,6)119)86-39(2)99)72(114)92-54(34-44-37-85-47-16-12-11-15-46(44)47)69(111)87-49(24-27-57(81)101)67(109)96-63(78(7,8)120)74(116)93-52(32-40-18-21-45(22-19-40)118-30-29-79)68(110)90-53(33-41-17-20-42-13-9-10-14-43(42)31-41)71(113)97-76(3,4)75(117)94-50(25-28-60(104)105)65(107)91-55(36-59(83)103)70(112)89-51(64(84)106)35-58(82)102/h9-22,31,37-38,48-55,61-63,85,98,119-120H,23-30,32-36,79H2,1-8H3,(H2,80,100)(H2,81,101)(H2,82,102)(H2,83,103)(H2,84,106)(H,86,99)(H,87,111)(H,88,115)(H,89,112)(H,90,110)(H,91,107)(H,92,114)(H,93,116)(H,94,117)(H,95,108)(H,96,109)(H,97,113)(H,104,105)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,61+,62-,63-/m1/s1
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| InChIKey |
XPXNERKASWXEPP-XWBCRSAVSA-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