General Information of the Compound
| Compound ID |
CP0572946
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| Compound Name |
(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C52H79N17O14
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| Molecular Weight |
1166.309
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(O)=O
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| InChI |
InChI=1S/C52H79N17O14/c1-27(2)18-32(54)44(75)60-24-41(71)62-28(3)43(74)68-39(25-70)48(79)65-36(19-29-22-59-33-11-5-4-10-31(29)33)45(76)66-37(20-30-23-57-26-61-30)46(77)63-34(13-8-16-58-52(55)56)50(81)69-17-9-14-40(69)49(80)67-38(21-42(72)73)47(78)64-35(51(82)83)12-6-7-15-53/h4-5,10-11,22-23,26-28,32,34-40,59,70H,6-9,12-21,24-25,53-54H2,1-3H3,(H,57,61)(H,60,75)(H,62,71)(H,63,77)(H,64,78)(H,65,79)(H,66,76)(H,67,80)(H,68,74)(H,72,73)(H,82,83)(H4,55,56,58)/t28-,32-,34-,35-,36-,37-,38-,39-,40-/m1/s1
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| InChIKey |
GTKPMOLKQUKRPK-DZISDYSRSA-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