General Information of the Compound
| Compound ID |
CP0418971
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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-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C139H222N38O39S
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| Molecular Weight |
3081.599
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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](C)N)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/C139H222N38O39S/c1-17-73(10)110(174-105(186)65-152-117(196)99(63-106(187)188)168-132(211)101(66-178)171-113(192)74(11)143)136(215)169-98(59-79-29-19-18-20-30-79)130(209)177-111(78(15)181)137(216)170-100(64-107(189)190)129(208)173-103(68-180)133(212)167-97(62-82-40-46-85(184)47-41-82)128(207)172-102(67-179)131(210)159-90(35-28-55-151-139(148)149)123(202)165-95(60-80-36-42-83(182)43-37-80)126(205)158-89(34-27-54-150-138(146)147)121(200)156-86(31-21-24-51-140)119(198)160-91(48-49-104(144)185)124(203)161-92(50-56-217-16)118(197)154-77(14)116(195)175-108(71(6)7)134(213)162-88(33-23-26-53-142)120(199)157-87(32-22-25-52-141)122(201)166-96(61-81-38-44-84(183)45-39-81)127(206)164-94(58-70(4)5)125(204)155-75(12)114(193)153-76(13)115(194)176-109(72(8)9)135(214)163-93(112(145)191)57-69(2)3/h18-20,29-30,36-47,69-78,86-103,108-111,178-184H,17,21-28,31-35,48-68,140-143H2,1-16H3,(H2,144,185)(H2,145,191)(H,152,196)(H,153,193)(H,154,197)(H,155,204)(H,156,200)(H,157,199)(H,158,205)(H,159,210)(H,160,198)(H,161,203)(H,162,213)(H,163,214)(H,164,206)(H,165,202)(H,166,201)(H,167,212)(H,168,211)(H,169,215)(H,170,216)(H,171,192)(H,172,207)(H,173,208)(H,174,186)(H,175,195)(H,176,194)(H,177,209)(H,187,188)(H,189,190)(H4,146,147,150)(H4,148,149,151)/t73-,74-,75-,76-,77-,78+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,108-,109-,110-,111-/m0/s1
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| InChIKey |
FWKNVRFYOHWIFI-DFQLQEOZSA-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