General Information of the Compound
| Compound ID |
CP0872679
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(3-amino-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-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]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C79H111N19O19S2
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| Molecular Weight |
1695.005
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(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](CC(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)NCCC(N)=O
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| InChI |
InChI=1S/C79H111N19O19S2/c1-41(99)63(96-71(111)58(39-62(84)105)94-74(114)64(78(6,7)118)88-43(3)101)73(113)92-56(37-48-40-87-51-19-13-12-18-50(48)51)70(110)89-53(27-28-59(81)102)68(108)97-65(79(8,9)119)75(115)93-54(35-44-22-25-49(26-23-44)117-33-30-80)69(109)90-55(36-45-21-24-46-16-10-11-17-47(46)34-45)72(112)98-77(4,5)76(116)95-52(20-14-15-31-85-42(2)100)67(107)91-57(38-61(83)104)66(106)86-32-29-60(82)103/h10-13,16-19,21-26,34,40-41,52-58,63-65,87,99,118-119H,14-15,20,27-33,35-39,80H2,1-9H3,(H2,81,102)(H2,82,103)(H2,83,104)(H2,84,105)(H,85,100)(H,86,106)(H,88,101)(H,89,110)(H,90,109)(H,91,107)(H,92,113)(H,93,115)(H,94,114)(H,95,116)(H,96,111)(H,97,108)(H,98,112)/t41-,52+,53+,54+,55+,56+,57+,58+,63+,64-,65-/m1/s1
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| InChIKey |
YNAYFRXTOMOISJ-QFMAMWGTSA-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