General Information of the Compound
| Compound ID |
CP0383950
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| Compound Name |
(3R)-3-[[(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]-4-[[(2R)-1,6-diamino-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C52H80N18O13
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| Molecular Weight |
1165.325
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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(N)=O
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| InChI |
InChI=1S/C52H80N18O13/c1-27(2)18-32(54)45(77)61-24-41(72)63-28(3)44(76)69-39(25-71)49(81)66-36(19-29-22-60-33-11-5-4-10-31(29)33)46(78)67-37(20-30-23-58-26-62-30)47(79)65-35(13-8-16-59-52(56)57)51(83)70-17-9-14-40(70)50(82)68-38(21-42(73)74)48(80)64-34(43(55)75)12-6-7-15-53/h4-5,10-11,22-23,26-28,32,34-40,60,71H,6-9,12-21,24-25,53-54H2,1-3H3,(H2,55,75)(H,58,62)(H,61,77)(H,63,72)(H,64,80)(H,65,79)(H,66,81)(H,67,78)(H,68,82)(H,69,76)(H,73,74)(H4,56,57,59)/t28-,32-,34-,35-,36-,37-,38-,39-,40-/m1/s1
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| InChIKey |
GBSRPZSUVZTJTJ-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