General Information of the Compound
| Compound ID |
CP0950671
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| Compound Name |
(S)-2-((S)-2-((S)-4-amino-2-((S)-2,6-diacetamidohexanamido)-4-oxobutanamido)-3-(1H-indol-3-yl)propanamido)-N1-((6S,9S,15S,18S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-15-benzyl-19-hydroxy-1-imino-9-isobutyl-8,11,14,17-tetraoxo-2,7,10,13,16-pentaazanonadecan-18-yl)succinamide
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| Structure |
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| Formula |
C64H90N18O16
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| Molecular Weight |
1367.534
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C64H90N18O16/c1-34(2)25-46(59(94)76-44(18-12-24-71-64(68)69)58(93)77-45(55(67)90)26-38-19-21-40(86)22-20-38)75-54(89)32-73-56(91)47(27-37-13-6-5-7-14-37)78-63(98)51(33-83)82-62(97)50(30-53(66)88)81-60(95)48(28-39-31-72-42-16-9-8-15-41(39)42)79-61(96)49(29-52(65)87)80-57(92)43(74-36(4)85)17-10-11-23-70-35(3)84/h5-9,13-16,19-22,31,34,43-51,72,83,86H,10-12,17-18,23-30,32-33H2,1-4H3,(H2,65,87)(H2,66,88)(H2,67,90)(H,70,84)(H,73,91)(H,74,85)(H,75,89)(H,76,94)(H,77,93)(H,78,98)(H,79,96)(H,80,92)(H,81,95)(H,82,97)(H4,68,69,71)/t43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
VRTGUDDSVAEHDZ-ZTNWZYIDSA-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