General Information of the Compound
| Compound ID |
CP0968791
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| Compound Name |
(4S)-4-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxy-propanoyl]amino]-3-(3-benzyloxypropylsulfanyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-2-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S)-4-amino-1-[[(1S)-1-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-5-amino-1-[(2S)-2-[(2S)-2-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-4-amino-1-[(2S)-2-[[(1S)-1-carboxy-4-guanidino-butyl]carbamoyl]pyrrolidine-1-carbonyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pentyl]carbamoyl]pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-carboxy-propyl]carbamoyl]pentyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-4-oxo-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-4-oxo-butyl]amino]-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C151H247N47O41S
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| Molecular Weight |
3408.992
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSCCCOCc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
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| InChI |
InChI=1S/C151H247N47O41S/c1-82(2)70-102(133(222)185-100(48-54-117(160)205)145(234)195-64-25-43-112(195)142(231)186-101(148(237)238)40-24-63-170-151(165)166)187-126(215)89(34-14-18-57-152)174-122(211)85(7)172-140(229)110-41-27-66-197(110)147(236)113-44-28-67-198(113)144(233)99(37-17-21-60-155)184-125(214)91(36-16-20-59-154)178-138(227)107(77-200)191-131(220)97(49-55-119(207)208)180-123(212)90(35-15-19-58-153)175-124(213)92(38-22-61-168-149(161)162)176-127(216)94(45-51-114(157)202)179-129(218)96(47-53-116(159)204)183-143(232)121(84(5)6)194-132(221)93(39-23-62-169-150(163)164)177-128(217)95(46-52-115(158)203)181-136(225)105(73-88-75-167-81-171-88)190-130(219)98(50-56-120(209)210)182-141(230)111-42-26-65-196(111)146(235)108(78-201)192-134(223)103(71-83(3)4)188-135(224)104(72-86-30-10-8-11-31-86)189-139(228)109(193-137(226)106(76-199)173-118(206)74-156)80-240-69-29-68-239-79-87-32-12-9-13-33-87/h8-13,30-33,75,81-85,89-113,121,199-201H,14-29,34-74,76-80,152-156H2,1-7H3,(H2,157,202)(H2,158,203)(H2,159,204)(H2,160,205)(H,167,171)(H,172,229)(H,173,206)(H,174,211)(H,175,213)(H,176,216)(H,177,217)(H,178,227)(H,179,218)(H,180,212)(H,181,225)(H,182,230)(H,183,232)(H,184,214)(H,185,222)(H,186,231)(H,187,215)(H,188,224)(H,189,228)(H,190,219)(H,191,220)(H,192,223)(H,193,226)(H,194,221)(H,207,208)(H,209,210)(H,237,238)(H4,161,162,168)(H4,163,164,169)(H4,165,166,170)/t85-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-/m0/s1
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| InChIKey |
YSZJRYHGYXUZDF-NUJRNOJUSA-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