General Information of the Compound
| Compound ID |
CP0521747
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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-[di(piperidin-1-yl)amino]-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 |
C137H213N39O37
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| Molecular Weight |
2998.447
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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(N1CCCCC1)N1CCCCC1
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| InChI |
InChI=1S/C137H213N39O37/c1-76(2)59-92(168-133(211)104-41-30-58-175(104)111(188)72-153-119(197)101(73-177)172-134(212)114(142)80(8)180)117(195)151-71-110(187)157-99(67-106(141)183)130(208)165-93(60-77(3)4)125(203)154-79(7)115(193)158-90(46-48-112(189)190)123(201)163-91(47-49-113(191)192)124(202)164-94(61-78(5)6)126(204)167-98(66-105(140)182)118(196)152-70-109(186)156-96(64-84-42-44-85(181)45-43-84)128(206)170-102(74-178)131(209)162-88(39-28-52-147-136(143)144)121(199)160-87(38-21-23-51-139)120(198)159-86(37-20-22-50-138)116(194)150-68-107(184)149-69-108(185)155-95(62-81-31-14-9-15-32-81)127(205)171-103(75-179)132(210)166-97(63-82-33-16-10-17-34-82)129(207)161-89(40-29-53-148-137(145)146)122(200)169-100(65-83-35-18-11-19-36-83)135(213)176(173-54-24-12-25-55-173)174-56-26-13-27-57-174/h9-11,14-19,31-36,42-45,76-80,86-104,114,177-181H,12-13,20-30,37-41,46-75,138-139,142H2,1-8H3,(H2,140,182)(H2,141,183)(H,149,184)(H,150,194)(H,151,195)(H,152,196)(H,153,197)(H,154,203)(H,155,185)(H,156,186)(H,157,187)(H,158,193)(H,159,198)(H,160,199)(H,161,207)(H,162,209)(H,163,201)(H,164,202)(H,165,208)(H,166,210)(H,167,204)(H,168,211)(H,169,200)(H,170,206)(H,171,205)(H,172,212)(H,189,190)(H,191,192)(H4,143,144,147)(H4,145,146,148)/t79-,80+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-/m0/s1
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| InChIKey |
MWXCWDKSEXQLBA-JKIXPXDDSA-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