General Information of the Compound
| Compound ID |
CP0458737
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-(dibenzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C141H207N37O37
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| Molecular Weight |
3012.429
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
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| InChI |
InChI=1S/C141H207N37O37/c1-78(2)59-96(172-137(213)108-45-30-58-178(108)115(190)72-157-123(199)105(75-179)176-138(214)118(146)82(8)182)121(197)155-71-114(189)161-103(67-110(145)185)134(210)169-97(60-79(3)4)129(205)158-81(7)119(195)162-94(50-52-116(191)192)127(203)167-95(51-53-117(193)194)128(204)168-98(61-80(5)6)130(206)171-102(66-109(144)184)122(198)156-70-113(188)160-100(64-86-46-48-89(183)49-47-86)132(208)174-106(76-180)135(211)166-92(43-28-56-151-140(147)148)125(201)164-91(42-25-27-55-143)124(200)163-90(41-24-26-54-142)120(196)154-68-111(186)153-69-112(187)159-99(62-83-31-14-9-15-32-83)131(207)175-107(77-181)136(212)170-101(63-84-33-16-10-17-34-84)133(209)165-93(44-29-57-152-141(149)150)126(202)173-104(65-85-35-18-11-19-36-85)139(215)177(73-87-37-20-12-21-38-87)74-88-39-22-13-23-40-88/h9-23,31-40,46-49,78-82,90-108,118,179-183H,24-30,41-45,50-77,142-143,146H2,1-8H3,(H2,144,184)(H2,145,185)(H,153,186)(H,154,196)(H,155,197)(H,156,198)(H,157,199)(H,158,205)(H,159,187)(H,160,188)(H,161,189)(H,162,195)(H,163,200)(H,164,201)(H,165,209)(H,166,211)(H,167,203)(H,168,204)(H,169,210)(H,170,212)(H,171,206)(H,172,213)(H,173,202)(H,174,208)(H,175,207)(H,176,214)(H,191,192)(H,193,194)(H4,147,148,151)(H4,149,150,152)/t81-,82+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,118-/m0/s1
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| InChIKey |
TWTJAEFHTNZZOT-NQIGCGBXSA-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