General Information of the Compound
| Compound ID |
CP0571167
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C55H86N16O11
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| Molecular Weight |
1147.394
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C55H86N16O11/c1-34(49(58)77)67-50(78)35(2)68-53(81)43(17-13-29-64-55(59)60)69-48(76)33-66-47(75)20-7-11-27-62-45(73)18-6-10-26-61-46(74)19-8-12-28-63-52(80)42(16-5-9-25-56)70-54(82)44(30-36-21-23-38(72)24-22-36)71-51(79)40(57)31-37-32-65-41-15-4-3-14-39(37)41/h3-4,14-15,21-24,32,34-35,40,42-44,65,72H,5-13,16-20,25-31,33,56-57H2,1-2H3,(H2,58,77)(H,61,74)(H,62,73)(H,63,80)(H,66,75)(H,67,78)(H,68,81)(H,69,76)(H,70,82)(H,71,79)(H4,59,60,64)/t34-,35-,40-,42-,43-,44-/m0/s1
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| InChIKey |
GCCIDRCTVDXCLQ-ACEXOZOHSA-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