General Information of the Compound
| Compound ID |
CP0734517
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| Compound Name |
(4S)-4-[[(2S)-2-[[(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]-4-carboxybutanoyl]amino]-5-[(2-amino-2-oxoethyl)amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C72H97N17O21S2
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| Molecular Weight |
1600.8
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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](CCC(=O)O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C72H97N17O21S2/c1-35(2)13-18-47(63(101)81-50(22-26-60(98)99)64(102)80-46(21-25-59(96)97)62(100)78-32-58(75)95)82-68(106)52(28-39-30-76-44-11-7-5-9-42(39)44)86-67(105)51(27-38-14-16-41(92)17-15-38)85-71(109)55(34-112)88-65(103)48(19-23-56(73)93)83-69(107)53(29-40-31-77-45-12-8-6-10-43(40)45)87-72(110)61(36(3)90)89-66(104)49(20-24-57(74)94)84-70(108)54(33-111)79-37(4)91/h5-12,14-17,30-31,35-36,46-55,61,76-77,90,92,111-112H,13,18-29,32-34H2,1-4H3,(H2,73,93)(H2,74,94)(H2,75,95)(H,78,100)(H,79,91)(H,80,102)(H,81,101)(H,82,106)(H,83,107)(H,84,108)(H,85,109)(H,86,105)(H,87,110)(H,88,103)(H,89,104)(H,96,97)(H,98,99)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,61+/m1/s1
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| InChIKey |
UFSJZFMHFCBQNJ-YJTWLHSUSA-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