General Information of the Compound
| Compound ID |
CP0956169
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| Compound Name |
(2R)-6-amino-2-((R)-2-((R)-2-((R)-2-amino-3-phenylpropanamido)-3-phenylpropanamido)-4-methylpentanamido)-N-(2-(2-(2-(2-(2,5-dioxo-1-(4-(3-oxo-3-(2-oxoazetidin-1-yl)propyl)phenyl)pyrrolidin-3-ylthio)ethylamino)-2-oxoethylamino)-2-oxoethylamino)-2-oxoethyl)hexanamide
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| Structure |
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| Formula |
C54H71N11O11S
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| Molecular Weight |
1082.295
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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(c2ccc(CCC(=O)N3CCC3=O)cc2)C1=O
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| InChI |
InChI=1S/C54H71N11O11S/c1-34(2)27-41(63-53(75)42(29-37-13-7-4-8-14-37)62-50(72)39(56)28-36-11-5-3-6-12-36)52(74)61-40(15-9-10-23-55)51(73)60-33-46(68)59-32-45(67)58-31-44(66)57-24-26-77-43-30-49(71)65(54(43)76)38-19-16-35(17-20-38)18-21-47(69)64-25-22-48(64)70/h3-8,11-14,16-17,19-20,34,39-43H,9-10,15,18,21-33,55-56H2,1-2H3,(H,57,66)(H,58,67)(H,59,68)(H,60,73)(H,61,74)(H,62,72)(H,63,75)/t39-,40-,41-,42-,43?/m1/s1
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| InChIKey |
FNTHIHAMSILUMJ-DEMYYSEOSA-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