General Information of the Compound
| Compound ID |
CP0428652
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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-[2,5-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]hexanamide
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| Structure |
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| Formula |
C60H83N11O13S
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| Molecular Weight |
1198.455
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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)NCCSC1CC(=O)N(CCC(=O)NCCOCCOCCC(=O)Nc2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
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| InChI |
InChI=1S/C60H83N11O13S/c1-40(2)35-47(69-59(81)48(37-43-13-7-4-8-14-43)68-56(78)45(62)36-42-11-5-3-6-12-42)58(80)67-46(15-9-10-25-61)57(79)65-39-52(74)64-27-34-85-49-38-55(77)71(60(49)82)28-22-50(72)63-26-31-84-33-32-83-30-24-51(73)66-44-19-16-41(17-20-44)18-21-53(75)70-29-23-54(70)76/h3-8,11-14,16-17,19-20,40,45-49H,9-10,15,18,21-39,61-62H2,1-2H3,(H,63,72)(H,64,74)(H,65,79)(H,66,73)(H,67,80)(H,68,78)(H,69,81)/t45-,46-,47-,48-,49?/m1/s1
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| InChIKey |
FTPNXXTYSVBPSI-LBYLHHMZSA-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