General Information of the Compound
| Compound ID |
CP0071236
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]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 |
C54H79N15O12
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| Molecular Weight |
1130.319
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C54H79N15O12/c1-6-31(4)44(67-46(74)36(55)25-34-19-21-35(71)22-20-34)52(80)64-41(28-43(56)72)49(77)65-42(29-70)50(78)63-40(27-33-16-11-8-12-17-33)51(79)68-69-54(81)66-39(24-30(2)3)48(76)61-37(18-13-23-60-53(58)59-5)47(75)62-38(45(57)73)26-32-14-9-7-10-15-32/h7-12,14-17,19-22,30-31,36-42,44,70-71H,6,13,18,23-29,55H2,1-5H3,(H2,56,72)(H2,57,73)(H,61,76)(H,62,75)(H,63,78)(H,64,80)(H,65,77)(H,67,74)(H,68,79)(H3,58,59,60)(H2,66,69,81)/t31-,36+,37-,38-,39-,40-,41-,42-,44-/m0/s1
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| InChIKey |
PPIVUPDVKPSGRC-IUYBNYILSA-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