General Information of the Compound
| Compound ID |
CP0467544
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| Compound Name |
(2R)-2-[[(2R,11S)-11-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
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| Structure |
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| Formula |
C53H79N19O13S
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| Molecular Weight |
1222.402
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| Canonical SMILES |
N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCc2cccc3C[C@@H](N(c23)C1=O)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C53H79N19O13S/c54-31(10-2-16-61-51(55)56)42(76)66-32(11-3-17-62-52(57)58)47(81)70-19-5-13-37(70)49(83)71-25-29(74)22-38(71)45(79)64-24-40(75)65-35(23-30-9-6-20-86-30)43(77)69-36(26-73)44(78)67-33-15-14-27-7-1-8-28-21-39(72(41(27)28)48(33)82)46(80)68-34(50(84)85)12-4-18-63-53(59)60/h1,6-9,20,29,31-39,73-74H,2-5,10-19,21-26,54H2,(H,64,79)(H,65,75)(H,66,76)(H,67,78)(H,68,80)(H,69,77)(H,84,85)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t29?,31-,32+,33+,34-,35+,36+,37+,38+,39-/m1/s1
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| InChIKey |
IZAXWIYFWPIURS-QNLKUILJSA-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