General Information of the Compound
| Compound ID |
CP0477082
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| Compound Name |
(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
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| Structure |
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| Formula |
C50H69N15O10
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| Molecular Weight |
1040.197
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C50H69N15O10/c1-28(2)21-37(45(71)58-35(19-12-20-56-49(54)55-3)44(70)59-36(42(53)68)22-29-13-6-4-7-14-29)63-50(75)65-64-48(74)38(23-30-15-8-5-9-16-30)61-47(73)40(27-66)62-46(72)39(25-41(52)67)60-43(69)33(51)24-31-26-57-34-18-11-10-17-32(31)34/h4-11,13-18,26,28,33,35-40,57,66H,12,19-25,27,51H2,1-3H3,(H2,52,67)(H2,53,68)(H,58,71)(H,59,70)(H,60,69)(H,61,73)(H,62,72)(H,64,74)(H3,54,55,56)(H2,63,65,75)/t33-,35-,36-,37-,38-,39-,40-/m0/s1
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| InChIKey |
XZNSYBLROZGVMX-YJXWTMGESA-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