General Information of the Compound
| Compound ID |
CP0515957
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| Compound Name |
(2S)-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-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-2-[(4-benzoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C68H84IN17O14
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| Molecular Weight |
1490.429
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| Canonical SMILES |
COc1ccc(C[C@@H](NC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)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)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(N)=O)cc1
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| InChI |
InChI=1S/C68H84IN17O14/c1-100-44-25-18-39(19-26-44)35-50(83-59(92)43-23-21-42(22-24-43)57(90)41-13-6-3-7-14-41)63(96)84-51(34-38-11-4-2-5-12-38)62(95)79-47(27-29-55(70)88)61(94)85-52(37-56(71)89)64(97)81-48(16-9-31-78-68(75)76)66(99)86-32-10-17-53(86)65(98)80-46(15-8-30-77-67(73)74)60(93)82-49(58(72)91)36-40-20-28-54(87)45(69)33-40/h2-7,11-14,18-26,28,33,46-53,87H,8-10,15-17,27,29-32,34-37H2,1H3,(H2,70,88)(H2,71,89)(H2,72,91)(H,79,95)(H,80,98)(H,81,97)(H,82,93)(H,83,92)(H,84,96)(H,85,94)(H4,73,74,77)(H4,75,76,78)/t46-,47-,48-,49-,50+,51-,52-,53+/m0/s1
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| InChIKey |
JISZVQDLLQSZFN-FETOTSAZSA-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