General Information of the Compound
| Compound ID |
CP0559510
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[(2R)-2-[[(2R)-1-[(2R)-2-[[6-[[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C151H249N45O36S2
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| Molecular Weight |
3335.066
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C151H249N45O36S2/c1-81(2)60-93(156)127(210)168-72-120(202)173-87(13)126(209)190-111(76-197)141(224)186-107(67-89-70-167-94-33-17-16-32-92(89)94)137(220)187-108(68-90-71-163-80-172-90)138(221)183-101(39-28-56-166-151(161)162)148(231)195-58-30-41-116(195)145(228)188-109(69-124(206)207)139(222)180-98(37-21-25-53-155)132(215)192-114(79-234)143(226)193-113(78-233)142(225)185-103(62-83(5)6)130(213)171-75-123(205)177-106(66-88-44-46-91(199)47-45-88)136(219)181-99(48-49-118(157)200)133(216)179-97(36-20-24-52-154)131(214)182-100(38-27-55-165-150(159)160)147(230)196-59-31-42-117(196)146(229)189-110(65-86(11)12)149(232)194-57-29-40-115(194)144(227)164-54-26-14-15-43-119(201)174-96(35-19-23-51-153)128(211)169-73-121(203)175-104(63-84(7)8)134(217)184-102(61-82(3)4)129(212)170-74-122(204)176-105(64-85(9)10)135(218)191-112(77-198)140(223)178-95(125(158)208)34-18-22-50-152/h16-17,32-33,44-47,70-71,80-87,93,95-117,167,197-199,233-234H,14-15,18-31,34-43,48-69,72-79,152-156H2,1-13H3,(H2,157,200)(H2,158,208)(H,163,172)(H,164,227)(H,168,210)(H,169,211)(H,170,212)(H,171,213)(H,173,202)(H,174,201)(H,175,203)(H,176,204)(H,177,205)(H,178,223)(H,179,216)(H,180,222)(H,181,219)(H,182,214)(H,183,221)(H,184,217)(H,185,225)(H,186,224)(H,187,220)(H,188,228)(H,189,229)(H,190,209)(H,191,218)(H,192,215)(H,193,226)(H,206,207)(H4,159,160,165)(H4,161,162,166)/t87-,93-,95+,96+,97-,98-,99-,100-,101-,102+,103-,104+,105+,106-,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117-/m1/s1
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| InChIKey |
MULBNHGSSNNPFS-MVLDJALXSA-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