General Information of the Compound
| Compound ID |
CP0487592
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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-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N-methylcarbamimidoyl)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-carbamimidamido-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 |
C128H197N37O37
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| Molecular Weight |
2846.206
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)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](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C128H197N37O37/c1-67(2)50-84(161-125(201)95-36-25-49-165(95)102(177)63-145-111(187)92(64-166)164-126(202)105(133)71(8)169)109(185)143-62-101(176)149-91(58-97(132)172)122(198)158-85(51-68(3)4)117(193)146-70(7)107(183)150-81(41-43-103(178)179)115(191)155-82(42-44-104(180)181)116(192)157-86(52-69(5)6)118(194)160-90(57-96(131)171)110(186)144-61-100(175)148-88(56-75-37-39-76(170)40-38-75)120(196)162-93(65-167)123(199)154-79(34-23-47-139-127(135)136)113(189)152-78(33-20-22-46-130)112(188)151-77(32-19-21-45-129)108(184)142-59-98(173)141-60-99(174)147-87(54-73-28-15-11-16-29-73)119(195)163-94(66-168)124(200)159-89(55-74-30-17-12-18-31-74)121(197)153-80(35-24-48-140-128(137)138-9)114(190)156-83(106(134)182)53-72-26-13-10-14-27-72/h10-18,26-31,37-40,67-71,77-95,105,166-170H,19-25,32-36,41-66,129-130,133H2,1-9H3,(H2,131,171)(H2,132,172)(H2,134,182)(H,141,173)(H,142,184)(H,143,185)(H,144,186)(H,145,187)(H,146,193)(H,147,174)(H,148,175)(H,149,176)(H,150,183)(H,151,188)(H,152,189)(H,153,197)(H,154,199)(H,155,191)(H,156,190)(H,157,192)(H,158,198)(H,159,200)(H,160,194)(H,161,201)(H,162,196)(H,163,195)(H,164,202)(H,178,179)(H,180,181)(H4,135,136,139)(H3,137,138,140)/t70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,105-/m0/s1
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| InChIKey |
PNTAXVIKDBBUFO-GZDDCCNBSA-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