General Information of the Compound
| Compound ID |
CP0437599
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| Compound Name |
(5S)-6-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxohexanoic acid
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| Structure |
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| Formula |
C144H228N40O39S
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| Molecular Weight |
3175.716
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=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](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C144H228N40O39S/c1-16-77(10)115(181-110(193)68-158-122(203)91(34-26-37-111(194)195)163-136(217)106(69-185)178-121(202)90(148)65-86-67-155-72-159-86)141(222)176-104(61-82-29-18-17-19-30-82)135(216)184-116(81(14)188)142(223)177-105(66-112(196)197)134(215)180-108(71-187)138(219)175-103(64-85-42-48-89(191)49-43-85)133(214)179-107(70-186)137(218)167-96(36-28-57-157-144(153)154)128(209)173-101(62-83-38-44-87(189)45-39-83)131(212)166-95(35-27-56-156-143(151)152)126(207)164-92(31-20-23-53-145)124(205)168-97(50-51-109(149)192)129(210)169-98(52-58-224-15)123(204)161-80(13)120(201)182-113(75(6)7)139(220)170-94(33-22-25-55-147)125(206)165-93(32-21-24-54-146)127(208)174-102(63-84-40-46-88(190)47-41-84)132(213)172-100(60-74(4)5)130(211)162-78(11)118(199)160-79(12)119(200)183-114(76(8)9)140(221)171-99(117(150)198)59-73(2)3/h17-19,29-30,38-49,67,72-81,90-108,113-116,185-191H,16,20-28,31-37,50-66,68-71,145-148H2,1-15H3,(H2,149,192)(H2,150,198)(H,155,159)(H,158,203)(H,160,199)(H,161,204)(H,162,211)(H,163,217)(H,164,207)(H,165,206)(H,166,212)(H,167,218)(H,168,205)(H,169,210)(H,170,220)(H,171,221)(H,172,213)(H,173,209)(H,174,208)(H,175,219)(H,176,222)(H,177,223)(H,178,202)(H,179,214)(H,180,215)(H,181,193)(H,182,201)(H,183,200)(H,184,216)(H,194,195)(H,196,197)(H4,151,152,156)(H4,153,154,157)/t77-,78-,79-,80-,81+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/m0/s1
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| InChIKey |
UPJJLPAJAYCPQZ-HZASUMKKSA-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