General Information of the Compound
| Compound ID |
CP0459123
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| Compound Name |
(4R)-5-[[(2S)-1-[[(2S)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
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| Structure |
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| Formula |
C66H90N14O20
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| Molecular Weight |
1399.524
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C66H90N14O20/c1-3-4-13-48(64(98)76-52(33-57(87)88)66(100)75-50(61(67)95)30-41-10-6-5-7-11-41)74-65(99)51(31-43-34-68-47-14-9-8-12-46(43)47)73-54(83)35-69-53(82)32-44(29-42-15-17-45(81)18-16-42)71-62(96)40(2)70-63(97)49(19-20-56(85)86)72-55(84)36-77-21-23-78(37-58(89)90)25-27-80(39-60(93)94)28-26-79(24-22-77)38-59(91)92/h5-12,14-18,34,40,44,48-52,68,81H,3-4,13,19-33,35-39H2,1-2H3,(H2,67,95)(H,69,82)(H,70,97)(H,71,96)(H,72,84)(H,73,83)(H,74,99)(H,75,100)(H,76,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t40-,44-,48-,49+,50-,51-,52-/m0/s1
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| InChIKey |
VXBSRGGKZDAXAH-XJUUKQATSA-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