General Information of the Compound
| Compound ID |
CP0849674
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| Compound Name |
(4S,7S,10S,13S,16R,19S,22S,25S,28S)-10,22-bis((1H-indol-3-yl)methyl)-28-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-4,13-bis(3-amino-3-oxopropyl)-25-(3-aminopropyl)-19-(4-hydroxybenzyl)-7-((R)-1-hydroxyethyl)-16-(mercaptomethyl)-25-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazahentriacontan-31-oic acid
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| Structure |
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| Formula |
C67H90N18O19S
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| Molecular Weight |
1483.631
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| Canonical SMILES |
CC(=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@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C67H90N18O19S/c1-33(86)56(84-60(98)43(76-34(2)87)17-20-51(69)89)65(103)81-47(26-36-29-73-41-11-6-4-9-39(36)41)62(100)77-44(18-21-52(70)90)58(96)82-50(32-105)63(101)78-46(25-35-13-15-38(88)16-14-35)61(99)79-48(27-37-30-74-42-12-7-5-10-40(37)42)64(102)85-67(3,23-8-24-68)66(104)83-45(19-22-55(93)94)59(97)80-49(28-53(71)91)57(95)75-31-54(72)92/h4-7,9-16,29-30,33,43-50,56,73-74,86,88,105H,8,17-28,31-32,68H2,1-3H3,(H2,69,89)(H2,70,90)(H2,71,91)(H2,72,92)(H,75,95)(H,76,87)(H,77,100)(H,78,101)(H,79,99)(H,80,97)(H,81,103)(H,82,96)(H,83,104)(H,84,98)(H,85,102)(H,93,94)/t33-,43+,44+,45+,46+,47+,48+,49+,50+,56+,67+/m1/s1
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| InChIKey |
QXWDCBGRSKHESK-KOSSTCNCSA-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