General Information of the Compound
| Compound ID |
CP0464639
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-benzoylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-4-amino-1-[[(2S)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-iodophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]pentanediamide
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| Structure |
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| Formula |
C62H80IN17O13
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| Molecular Weight |
1398.332
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)c(I)c1)C(N)=O
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| InChI |
InChI=1S/C62H80IN17O13/c1-34(81)73-45(31-36-18-21-39(22-19-36)52(85)38-13-6-3-7-14-38)56(89)78-46(30-35-11-4-2-5-12-35)57(90)74-42(23-25-50(64)83)55(88)79-47(33-51(65)84)58(91)76-43(16-9-27-72-62(69)70)60(93)80-28-10-17-48(80)59(92)75-41(15-8-26-71-61(67)68)54(87)77-44(53(66)86)32-37-20-24-49(82)40(63)29-37/h2-7,11-14,18-22,24,29,41-48,82H,8-10,15-17,23,25-28,30-33H2,1H3,(H2,64,83)(H2,65,84)(H2,66,86)(H,73,81)(H,74,90)(H,75,92)(H,76,91)(H,77,87)(H,78,89)(H,79,88)(H4,67,68,71)(H4,69,70,72)/t41-,42-,43-,44-,45-,46-,47-,48+/m0/s1
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| InChIKey |
RQMATGFLPHRUQG-GEUZJVICSA-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