General Information of the Compound
| Compound ID |
CP0434235
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C164H265N35O41S
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| Molecular Weight |
3415.195
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C164H265N35O41S/c1-28-63-198-64-44-47-105(198)82-171-144(217)108-74-103(76-126(239-26)138(108)240-27)46-45-66-241-127-80-132(207)199(163(127)236)65-43-31-32-54-128(203)170-83-129(204)181-121(77-104-81-169-109-49-34-33-48-107(104)109)158(231)197-137(101(25)201)162(235)191-119(72-92(14)15)154(227)190-122(78-133(208)209)157(230)194-125(86-200)159(232)175-96(20)139(212)172-84-131(206)180-120(75-102-55-57-106(202)58-56-102)155(228)188-118(71-91(12)13)153(226)187-114(67-87(4)5)145(218)173-85-130(205)179-110(50-35-39-59-165)148(221)195-135(94(18)29-2)160(233)192-123(79-134(210)211)156(229)189-117(70-90(10)11)152(225)184-111(51-36-40-60-166)146(219)176-100(24)143(216)186-115(68-88(6)7)150(223)177-97(21)140(213)174-98(22)142(215)185-116(69-89(8)9)151(224)178-99(23)141(214)182-112(52-37-41-61-167)147(220)183-113(53-38-42-62-168)149(222)196-136(95(19)30-3)161(234)193-124(164(237)238)73-93(16)17/h28,33-34,48-49,55-58,74,76,81,87-101,105,110-125,127,135-137,169,200-202H,1,29-32,35-47,50-54,59-73,75,77-80,82-86,165-168H2,2-27H3,(H,170,203)(H,171,217)(H,172,212)(H,173,218)(H,174,213)(H,175,232)(H,176,219)(H,177,223)(H,178,224)(H,179,205)(H,180,206)(H,181,204)(H,182,214)(H,183,220)(H,184,225)(H,185,215)(H,186,216)(H,187,226)(H,188,228)(H,189,229)(H,190,227)(H,191,235)(H,192,233)(H,193,234)(H,194,230)(H,195,221)(H,196,222)(H,197,231)(H,208,209)(H,210,211)(H,237,238)/t94-,95-,96-,97-,98-,99-,100-,101+,105-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,127?,135-,136-,137-/m0/s1
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| InChIKey |
RFSDKFBYYCHXSF-QXXDMJPLSA-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