General Information of the Compound
| Compound ID |
CP0497904
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| Compound Name |
(3S)-4-[[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]-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C146H226N40O39S
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| Molecular Weight |
3197.722
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc2ccccc12)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/C146H226N40O39S/c1-16-77(10)117(183-112(195)68-160-124(205)106(65-113(196)197)177-139(220)108(69-187)180-123(204)92(150)64-87-67-157-72-161-87)143(224)178-105(63-86-30-25-29-85-28-17-18-31-91(85)86)137(218)186-118(81(14)190)144(225)179-107(66-114(198)199)136(217)182-110(71-189)140(221)176-104(62-84-41-47-90(193)48-42-84)135(216)181-109(70-188)138(219)168-97(36-27-56-159-146(155)156)130(211)174-102(60-82-37-43-88(191)44-38-82)133(214)167-96(35-26-55-158-145(153)154)128(209)165-93(32-19-22-52-147)126(207)169-98(49-50-111(151)194)131(212)170-99(51-57-226-15)125(206)163-80(13)122(203)184-115(75(6)7)141(222)171-95(34-21-24-54-149)127(208)166-94(33-20-23-53-148)129(210)175-103(61-83-39-45-89(192)46-40-83)134(215)173-101(59-74(4)5)132(213)164-78(11)120(201)162-79(12)121(202)185-116(76(8)9)142(223)172-100(119(152)200)58-73(2)3/h17-18,25,28-31,37-48,67,72-81,92-110,115-118,187-193H,16,19-24,26-27,32-36,49-66,68-71,147-150H2,1-15H3,(H2,151,194)(H2,152,200)(H,157,161)(H,160,205)(H,162,201)(H,163,206)(H,164,213)(H,165,209)(H,166,208)(H,167,214)(H,168,219)(H,169,207)(H,170,212)(H,171,222)(H,172,223)(H,173,215)(H,174,211)(H,175,210)(H,176,221)(H,177,220)(H,178,224)(H,179,225)(H,180,204)(H,181,216)(H,182,217)(H,183,195)(H,184,203)(H,185,202)(H,186,218)(H,196,197)(H,198,199)(H4,153,154,158)(H4,155,156,159)/t77-,78-,79-,80-,81+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,115-,116-,117-,118-/m0/s1
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| InChIKey |
VWZZJGMHERWSQJ-GHOWPIHCSA-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