General Information of the Compound
| Compound ID |
CP0505074
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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)-1-(benzylamino)-5-(diaminomethylideneamino)-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 |
C125H192N36O36
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| Molecular Weight |
2775.127
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)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](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)NCc1ccccc1
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| InChI |
InChI=1S/C125H192N36O36/c1-66(2)49-82(157-122(196)93-35-24-48-161(93)100(173)62-142-109(183)90(63-162)160-123(197)103(130)70(8)165)107(181)140-61-99(172)146-89(56-95(129)168)119(193)154-83(50-67(3)4)114(188)143-69(7)104(178)147-80(40-42-101(174)175)112(186)152-81(41-43-102(176)177)113(187)153-84(51-68(5)6)115(189)156-88(55-94(128)167)108(182)141-60-98(171)145-86(54-73-36-38-75(166)39-37-73)117(191)158-91(64-163)120(194)151-79(34-23-47-136-125(133)134)111(185)150-78(32-19-21-45-127)110(184)148-76(31-18-20-44-126)106(180)139-58-96(169)137-59-97(170)144-85(52-71-25-12-9-13-26-71)116(190)159-92(65-164)121(195)155-87(53-72-27-14-10-15-28-72)118(192)149-77(33-22-46-135-124(131)132)105(179)138-57-74-29-16-11-17-30-74/h9-17,25-30,36-39,66-70,76-93,103,162-166H,18-24,31-35,40-65,126-127,130H2,1-8H3,(H2,128,167)(H2,129,168)(H,137,169)(H,138,179)(H,139,180)(H,140,181)(H,141,182)(H,142,183)(H,143,188)(H,144,170)(H,145,171)(H,146,172)(H,147,178)(H,148,184)(H,149,192)(H,150,185)(H,151,194)(H,152,186)(H,153,187)(H,154,193)(H,155,195)(H,156,189)(H,157,196)(H,158,191)(H,159,190)(H,160,197)(H,174,175)(H,176,177)(H4,131,132,135)(H4,133,134,136)/t69-,70+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,103-/m0/s1
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| InChIKey |
SGBKYVPURRZUNH-JWXYZOMLSA-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