General Information of the Compound
| Compound ID |
CP0533554
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-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-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-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)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C127H197N37O36
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| Molecular Weight |
2818.196
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)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](CC(N)=O)C(=O)N[C@@H](CCCNC(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](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C127H197N37O36/c1-65(2)49-84(157-107(182)70(10)146-125(200)104(71(11)167)164-100(175)62-144-124(199)103(132)68(7)8)109(184)142-61-99(174)149-92(63-165)122(197)159-85(50-66(3)4)116(191)145-69(9)106(181)150-81(41-43-101(176)177)114(189)155-82(42-44-102(178)179)115(190)158-86(51-67(5)6)117(192)161-90(56-94(130)169)110(185)143-60-98(173)148-88(55-75-37-39-76(168)40-38-75)118(193)162-91(57-95(131)170)121(196)154-79(35-25-47-138-126(134)135)112(187)152-78(34-22-24-46-129)111(186)151-77(33-21-23-45-128)108(183)141-58-96(171)140-59-97(172)147-87(53-73-29-17-13-18-30-73)119(194)163-93(64-166)123(198)160-89(54-74-31-19-14-20-32-74)120(195)153-80(36-26-48-139-127(136)137)113(188)156-83(105(133)180)52-72-27-15-12-16-28-72/h12-20,27-32,37-40,65-71,77-93,103-104,165-168H,21-26,33-36,41-64,128-129,132H2,1-11H3,(H2,130,169)(H2,131,170)(H2,133,180)(H,140,171)(H,141,183)(H,142,184)(H,143,185)(H,144,199)(H,145,191)(H,146,200)(H,147,172)(H,148,173)(H,149,174)(H,150,181)(H,151,186)(H,152,187)(H,153,195)(H,154,196)(H,155,189)(H,156,188)(H,157,182)(H,158,190)(H,159,197)(H,160,198)(H,161,192)(H,162,193)(H,163,194)(H,164,175)(H,176,177)(H,178,179)(H4,134,135,138)(H4,136,137,139)/t69-,70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-,104-/m0/s1
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| InChIKey |
QPWYMHBRJDWMIS-AULSSRMGSA-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