General Information of the Compound
| Compound ID |
CP0460303
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,6R,9R,18S,21R,24S,27R,30S,33R,36R,39R)-9-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(2-amino-2-oxoethyl)-6-(carboxymethyl)-33-[3-(diaminomethylideneamino)propyl]-24-(hydroxymethyl)-27,30-bis[(4-hydroxyphenyl)methyl]-21,36-dimethyl-2,5,8,12,20,23,26,29,32,35,38-undecaoxo-1,4,7,13,19,22,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-18-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
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| Structure |
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| Formula |
C153H230N46O42
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| Molecular Weight |
3385.803
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C153H230N46O42/c1-10-77(5)120(144(235)190-107(69-116(157)209)136(227)184-102(62-76(3)4)138(229)196-121(78(6)11-2)145(236)197-122(81(9)202)146(237)183-99(27-19-59-172-153(165)166)127(218)181-100(50-52-115(156)208)131(222)179-98(26-18-58-171-152(163)164)130(221)192-110(149(240)241)67-86-38-48-92(207)49-39-86)195-139(230)105(66-85-36-46-91(206)47-37-85)187-135(226)106(68-87-72-167-75-173-87)188-129(220)97(25-17-57-170-151(161)162)178-125(216)94-23-13-15-55-168-118(211)53-51-101(182-126(217)95(22-12-14-54-154)180-141(232)112(74-201)194-143(234)114-29-20-60-198(114)147(238)93(155)63-82-30-40-88(203)41-31-82)132(223)189-108(71-119(212)213)137(228)191-109(70-117(158)210)148(239)199-61-21-28-113(199)142(233)175-80(8)124(215)177-96(24-16-56-169-150(159)160)128(219)185-103(64-83-32-42-89(204)43-33-83)133(224)186-104(65-84-34-44-90(205)45-35-84)134(225)193-111(73-200)140(231)174-79(7)123(214)176-94/h30-49,72,75-81,93-114,120-122,200-207H,10-29,50-71,73-74,154-155H2,1-9H3,(H2,156,208)(H2,157,209)(H2,158,210)(H,167,173)(H,168,211)(H,174,231)(H,175,233)(H,176,214)(H,177,215)(H,178,216)(H,179,222)(H,180,232)(H,181,218)(H,182,217)(H,183,237)(H,184,227)(H,185,219)(H,186,224)(H,187,226)(H,188,220)(H,189,223)(H,190,235)(H,191,228)(H,192,221)(H,193,225)(H,194,234)(H,195,230)(H,196,229)(H,197,236)(H,212,213)(H,240,241)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)(H4,165,166,172)/t77-,78-,79+,80+,81+,93-,94-,95-,96+,97-,98-,99-,100-,101+,102-,103-,104+,105-,106-,107-,108+,109-,110-,111-,112+,113+,114+,120-,121-,122-/m0/s1
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| InChIKey |
NJPGJWZFYSEPAL-IJGNONSOSA-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