General Information of the Compound
| Compound ID |
CP0441379
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[3-[[(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]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-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 |
C143H224N40O39S
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| Molecular Weight |
3159.673
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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)N1Cc2ccccc2CC1C(=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/C143H224N40O39S/c1-16-75(10)114(179-109(192)65-157-121(202)102(62-110(193)194)174-135(216)104(67-184)176-120(201)89(147)61-85-64-154-70-158-85)141(222)183-66-84-28-18-17-27-83(84)60-107(183)137(218)182-115(79(14)187)140(221)175-103(63-111(195)196)133(214)178-106(69-186)136(217)173-101(59-82-38-44-88(190)45-39-82)132(213)177-105(68-185)134(215)165-94(33-26-53-156-143(152)153)127(208)171-99(57-80-34-40-86(188)41-35-80)130(211)164-93(32-25-52-155-142(150)151)125(206)162-90(29-19-22-49-144)123(204)166-95(46-47-108(148)191)128(209)167-96(48-54-223-15)122(203)160-78(13)119(200)180-112(73(6)7)138(219)168-92(31-21-24-51-146)124(205)163-91(30-20-23-50-145)126(207)172-100(58-81-36-42-87(189)43-37-81)131(212)170-98(56-72(4)5)129(210)161-76(11)117(198)159-77(12)118(199)181-113(74(8)9)139(220)169-97(116(149)197)55-71(2)3/h17-18,27-28,34-45,64,70-79,89-107,112-115,184-190H,16,19-26,29-33,46-63,65-69,144-147H2,1-15H3,(H2,148,191)(H2,149,197)(H,154,158)(H,157,202)(H,159,198)(H,160,203)(H,161,210)(H,162,206)(H,163,205)(H,164,211)(H,165,215)(H,166,204)(H,167,209)(H,168,219)(H,169,220)(H,170,212)(H,171,208)(H,172,207)(H,173,217)(H,174,216)(H,175,221)(H,176,201)(H,177,213)(H,178,214)(H,179,192)(H,180,200)(H,181,199)(H,182,218)(H,193,194)(H,195,196)(H4,150,151,155)(H4,152,153,156)/t75-,76-,77-,78-,79+,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107?,112-,113-,114-,115-/m0/s1
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| InChIKey |
OKNLYYKZGQNLMI-BODDWUHHSA-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