General Information of the Compound
| Compound ID |
CP0905691
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[[2-[2-[[(5S)-5-acetamido-6-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C164H222N40O41S2
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| Molecular Weight |
3473.953
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CCCCNC(=O)COCC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C164H222N40O41S2/c1-85(2)65-119(151(233)193-121(67-91-37-45-99(209)46-38-91)143(225)181-81-133(215)185-111(141(167)223)35-23-61-175-163(169)170)191-157(239)125(71-95-77-177-107-29-15-11-25-103(95)107)197-153(235)123(69-93-41-49-101(211)50-42-93)195-159(241)129(75-137(219)220)199-147(229)115(53-55-131(165)213)187-155(237)127(73-97-79-179-109-31-17-13-27-105(97)109)201-161(243)139(87(5)205)203-149(231)117(57-63-246-9)189-145(227)113(183-89(7)207)33-19-21-59-173-135(217)83-245-84-136(218)174-60-22-20-34-114(184-90(8)208)146(228)190-118(58-64-247-10)150(232)204-140(88(6)206)162(244)202-128(74-98-80-180-110-32-18-14-28-106(98)110)156(238)188-116(54-56-132(166)214)148(230)200-130(76-138(221)222)160(242)196-124(70-94-43-51-102(212)52-44-94)154(236)198-126(72-96-78-178-108-30-16-12-26-104(96)108)158(240)192-120(66-86(3)4)152(234)194-122(68-92-39-47-100(210)48-40-92)144(226)182-82-134(216)186-112(142(168)224)36-24-62-176-164(171)172/h11-18,25-32,37-52,77-80,85-88,111-130,139-140,177-180,205-206,209-212H,19-24,33-36,53-76,81-84H2,1-10H3,(H2,165,213)(H2,166,214)(H2,167,223)(H2,168,224)(H,173,217)(H,174,218)(H,181,225)(H,182,226)(H,183,207)(H,184,208)(H,185,215)(H,186,216)(H,187,237)(H,188,238)(H,189,227)(H,190,228)(H,191,239)(H,192,240)(H,193,233)(H,194,234)(H,195,241)(H,196,242)(H,197,235)(H,198,236)(H,199,229)(H,200,230)(H,201,243)(H,202,244)(H,203,231)(H,204,232)(H,219,220)(H,221,222)(H4,169,170,175)(H4,171,172,176)/t87-,88-,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,139+,140+/m1/s1
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| InChIKey |
RQXVQHHVXZJZLE-BCAUEBMXSA-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