General Information of the Compound
| Compound ID |
CP0508409
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| Compound Name |
(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-N-[2-[[2-[[2-[2-[2,5-dioxo-1-[3-oxo-3-[2-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]ethylamino]propyl]pyrrolidin-3-yl]sulfanylethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
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| Structure |
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| Formula |
C64H89N13O15S
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| Molecular Weight |
1312.559
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| Canonical SMILES |
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)NCC(=O)NCC(=O)NCC(=O)NCCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
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| InChI |
InChI=1S/C64H89N13O15S/c1-42(2)35-49(75-63(89)50(37-45-13-7-4-8-14-45)74-60(86)47(66)36-44-11-5-3-6-12-44)62(88)73-48(15-9-10-25-65)61(87)71-41-56(82)70-40-55(81)69-39-54(80)68-27-34-93-51-38-59(85)77(64(51)90)28-22-52(78)67-26-31-92-33-32-91-30-24-53(79)72-46-19-16-43(17-20-46)18-21-57(83)76-29-23-58(76)84/h3-8,11-14,16-17,19-20,42,47-51H,9-10,15,18,21-41,65-66H2,1-2H3,(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,87)(H,72,79)(H,73,88)(H,74,86)(H,75,89)/t47-,48-,49-,50-,51?/m1/s1
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| InChIKey |
ZZCGLDZYRQXSJC-GNDUPZHDSA-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