General Information of the Compound
| Compound ID |
CP0474570
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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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-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 |
C148H228N40O39S
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| Molecular Weight |
3223.76
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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](Cc1ccc(cc1)-c1ccccc1)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/C148H228N40O39S/c1-16-79(10)119(185-114(197)70-162-126(207)108(67-115(198)199)179-141(222)110(71-189)182-125(206)94(152)66-90-69-159-74-163-90)145(226)180-107(62-84-35-43-89(44-36-84)88-28-18-17-19-29-88)139(220)188-120(83(14)192)146(227)181-109(68-116(200)201)138(219)184-112(73-191)142(223)178-106(65-87-41-49-93(195)50-42-87)137(218)183-111(72-190)140(221)170-99(34-27-58-161-148(157)158)132(213)176-104(63-85-37-45-91(193)46-38-85)135(216)169-98(33-26-57-160-147(155)156)130(211)167-95(30-20-23-54-149)128(209)171-100(51-52-113(153)196)133(214)172-101(53-59-228-15)127(208)165-82(13)124(205)186-117(77(6)7)143(224)173-97(32-22-25-56-151)129(210)168-96(31-21-24-55-150)131(212)177-105(64-86-39-47-92(194)48-40-86)136(217)175-103(61-76(4)5)134(215)166-80(11)122(203)164-81(12)123(204)187-118(78(8)9)144(225)174-102(121(154)202)60-75(2)3/h17-19,28-29,35-50,69,74-83,94-112,117-120,189-195H,16,20-27,30-34,51-68,70-73,149-152H2,1-15H3,(H2,153,196)(H2,154,202)(H,159,163)(H,162,207)(H,164,203)(H,165,208)(H,166,215)(H,167,211)(H,168,210)(H,169,216)(H,170,221)(H,171,209)(H,172,214)(H,173,224)(H,174,225)(H,175,217)(H,176,213)(H,177,212)(H,178,223)(H,179,222)(H,180,226)(H,181,227)(H,182,206)(H,183,218)(H,184,219)(H,185,197)(H,186,205)(H,187,204)(H,188,220)(H,198,199)(H,200,201)(H4,155,156,160)(H4,157,158,161)/t79-,80-,81-,82-,83+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,117-,118-,119-,120-/m0/s1
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| InChIKey |
HVFBYLQDWMQSMM-FOKAWQFJSA-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