General Information of the Compound
| Compound ID |
CP0961753
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C73H99N19O21S2
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| Molecular Weight |
1642.841
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| Canonical SMILES |
CC(=O)N[C@@H](CS)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](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C73H99N19O21S2/c1-35(2)13-18-46(64(104)83-49(21-24-61(101)102)65(105)89-53(28-58(76)98)63(103)81-32-60(100)80-31-59(77)99)84-69(109)51(26-39-29-78-44-11-7-5-9-42(39)44)88-68(108)50(25-38-14-16-41(95)17-15-38)87-72(112)55(34-115)91-66(106)47(19-22-56(74)96)85-70(110)52(27-40-30-79-45-12-8-6-10-43(40)45)90-73(113)62(36(3)93)92-67(107)48(20-23-57(75)97)86-71(111)54(33-114)82-37(4)94/h5-12,14-17,29-30,35-36,46-55,62,78-79,93,95,114-115H,13,18-28,31-34H2,1-4H3,(H2,74,96)(H2,75,97)(H2,76,98)(H2,77,99)(H,80,100)(H,81,103)(H,82,94)(H,83,104)(H,84,109)(H,85,110)(H,86,111)(H,87,112)(H,88,108)(H,89,105)(H,90,113)(H,91,106)(H,92,107)(H,101,102)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,62+/m1/s1
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| InChIKey |
DEGAKPNWAFIABP-RUICFRIJSA-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