General Information of the Compound
| Compound ID |
CP0573667
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| Compound Name |
(2S)-6-amino-2-[[2-[5-[5-[5-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]pentanoylamino]pentanoylamino]pentanoylamino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
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| Structure |
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| Formula |
C69H111N17O14
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| Molecular Weight |
1402.752
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)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/C69H111N17O14/c1-42(2)35-54(62(73)93)85-68(99)55(36-43(3)4)83-61(92)41-79-63(94)44(5)80-64(95)45(6)81-67(98)53(22-10-15-31-71)82-60(91)40-78-59(90)25-12-17-33-75-57(88)23-11-16-32-74-58(89)24-13-18-34-76-66(97)52(21-9-14-30-70)84-69(100)56(37-46-26-28-48(87)29-27-46)86-65(96)50(72)38-47-39-77-51-20-8-7-19-49(47)51/h7-8,19-20,26-29,39,42-45,50,52-56,77,87H,9-18,21-25,30-38,40-41,70-72H2,1-6H3,(H2,73,93)(H,74,89)(H,75,88)(H,76,97)(H,78,90)(H,79,94)(H,80,95)(H,81,98)(H,82,91)(H,83,92)(H,84,100)(H,85,99)(H,86,96)/t44-,45-,50-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
DCTIEAJBYIVGGX-TWRYEDMNSA-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