General Information of the Compound
| Compound ID |
CP0493775
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| Compound Name |
(3S)-4-[[(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-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C142H225N41O38S
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| Molecular Weight |
3146.678
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=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/C142H225N41O38S/c1-16-75(10)113(180-109(193)66-157-120(201)102(63-108(148)192)174-135(216)104(67-184)177-119(200)88(146)62-84-65-154-70-158-84)139(220)175-101(58-80-28-18-17-19-29-80)133(214)183-114(79(14)187)140(221)176-103(64-110(194)195)132(213)179-106(69-186)136(217)173-100(61-83-39-45-87(190)46-40-83)131(212)178-105(68-185)134(215)165-93(34-27-54-156-142(152)153)126(207)171-98(59-81-35-41-85(188)42-36-81)129(210)164-92(33-26-53-155-141(150)151)124(205)162-89(30-20-23-50-143)122(203)166-94(47-48-107(147)191)127(208)167-95(49-55-222-15)121(202)160-78(13)118(199)181-111(73(6)7)137(218)168-91(32-22-25-52-145)123(204)163-90(31-21-24-51-144)125(206)172-99(60-82-37-43-86(189)44-38-82)130(211)170-97(57-72(4)5)128(209)161-76(11)116(197)159-77(12)117(198)182-112(74(8)9)138(219)169-96(115(149)196)56-71(2)3/h17-19,28-29,35-46,65,70-79,88-106,111-114,184-190H,16,20-27,30-34,47-64,66-69,143-146H2,1-15H3,(H2,147,191)(H2,148,192)(H2,149,196)(H,154,158)(H,157,201)(H,159,197)(H,160,202)(H,161,209)(H,162,205)(H,163,204)(H,164,210)(H,165,215)(H,166,203)(H,167,208)(H,168,218)(H,169,219)(H,170,211)(H,171,207)(H,172,206)(H,173,217)(H,174,216)(H,175,220)(H,176,221)(H,177,200)(H,178,212)(H,179,213)(H,180,193)(H,181,199)(H,182,198)(H,183,214)(H,194,195)(H4,150,151,155)(H4,152,153,156)/t75-,76-,77-,78-,79+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,111-,112-,113-,114-/m0/s1
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| InChIKey |
RAAONEQDIJFAAR-QYHUGZLJSA-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