General Information of the Compound
| Compound ID |
CP0967447
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]-4-carboxy-butanoyl]amino]-4-oxo-butanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-carboxy-propanoyl]amino]hexanoyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-carboxy-propanoyl]amino]propanoyl]amino]-5-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-4-amino-1-carbamoyl-4-oxo-butyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-3-carboxy-propyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C123H175N33O40S
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| Molecular Weight |
2788.011
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| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)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](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)CC
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| InChI |
InChI=1S/C123H175N33O40S/c1-8-59(3)99(128)121(195)153-87(53-97(171)172)117(191)144-78(36-41-95(167)168)109(183)151-85(51-92(127)162)111(185)136-61(5)102(176)139-74(23-17-44-133-123(130)131)105(179)155-89(57-157)120(194)148-82(48-65-26-30-69(159)31-27-65)119(193)156-100(60(4)9-2)122(196)154-88(54-98(173)174)118(192)141-73(22-15-16-43-124)104(178)146-80(46-63-18-11-10-12-19-63)114(188)143-75(33-38-91(126)161)108(182)150-84(50-67-56-132-58-135-67)116(190)152-86(52-96(169)170)112(186)137-62(6)103(177)140-76(34-39-93(163)164)106(180)142-77(35-40-94(165)166)107(181)145-79(42-45-197-7)110(184)149-83(49-66-55-134-71-21-14-13-20-70(66)71)115(189)147-81(47-64-24-28-68(158)29-25-64)113(187)138-72(101(129)175)32-37-90(125)160/h10-14,18-21,24-31,55-56,58-62,72-89,99-100,134,157-159H,8-9,15-17,22-23,32-54,57,124,128H2,1-7H3,(H2,125,160)(H2,126,161)(H2,127,162)(H2,129,175)(H,132,135)(H,136,185)(H,137,186)(H,138,187)(H,139,176)(H,140,177)(H,141,192)(H,142,180)(H,143,188)(H,144,191)(H,145,181)(H,146,178)(H,147,189)(H,148,194)(H,149,184)(H,150,182)(H,151,183)(H,152,190)(H,153,195)(H,154,196)(H,155,179)(H,156,193)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H4,130,131,133)/t59-,60-,61-,62-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,99-,100-/m0/s1
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| InChIKey |
HHVNJGKFVQWDDR-ONWTZPQZSA-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