General Information of the Compound
| Compound ID |
CP0402348
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-cyclobutyl-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C148H194N32O42S4
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| Molecular Weight |
3221.63
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](CC1CCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCC1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C148H194N32O42S4/c1-75(2)49-101(165-141(215)111(61-121(191)192)175-143(217)113(63-123(195)196)177-145(219)115(69-181)157-77(5)183)131(205)159-95(41-43-119(187)188)127(201)167-105(53-79-21-11-9-12-22-79)135(209)171-107(57-85-65-153-93-31-17-15-29-91(85)93)137(211)179-117(147(221)173-109(59-87-67-151-73-155-87)139(213)169-103(55-81-25-19-26-81)133(207)161-97(45-47-223-7)129(203)163-99(125(149)199)51-83-33-37-89(185)38-34-83)71-225-226-72-118(148(222)174-110(60-88-68-152-74-156-88)140(214)170-104(56-82-27-20-28-82)134(208)162-98(46-48-224-8)130(204)164-100(126(150)200)52-84-35-39-90(186)40-36-84)180-138(212)108(58-86-66-154-94-32-18-16-30-92(86)94)172-136(210)106(54-80-23-13-10-14-24-80)168-128(202)96(42-44-120(189)190)160-132(206)102(50-76(3)4)166-142(216)112(62-122(193)194)176-144(218)114(64-124(197)198)178-146(220)116(70-182)158-78(6)184/h9-18,21-24,29-40,65-68,73-76,81-82,95-118,153-154,181-182,185-186H,19-20,25-28,41-64,69-72H2,1-8H3,(H2,149,199)(H2,150,200)(H,151,155)(H,152,156)(H,157,183)(H,158,184)(H,159,205)(H,160,206)(H,161,207)(H,162,208)(H,163,203)(H,164,204)(H,165,215)(H,166,216)(H,167,201)(H,168,202)(H,169,213)(H,170,214)(H,171,209)(H,172,210)(H,173,221)(H,174,222)(H,175,217)(H,176,218)(H,177,219)(H,178,220)(H,179,211)(H,180,212)(H,187,188)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/t95-,96-,97-,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-/m0/s1
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| InChIKey |
YTOCVXQPCJRLEL-QMVYIOIQSA-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