General Information of the Compound
| Compound ID |
CP0383105
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(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]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-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]-4-methyl-1-oxopentan-2-yl]amino]-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C140H204N34O38S4
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| Molecular Weight |
3099.64
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](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](CC(C)C)NC(=O)[C@H](CCCCN)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](C(C)C)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](CC(C)C)NC(=O)[C@H](CCCCN)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(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C140H204N34O38S4/c1-69(2)45-95(161-129(201)103(55-111(181)182)167-131(203)105(57-113(185)186)169-135(207)107(63-175)151-75(13)177)123(195)153-89(29-21-23-41-141)119(191)159-97(47-71(5)6)125(197)163-99(51-79-59-147-87-27-19-17-25-85(79)87)127(199)171-109(137(209)165-101(53-81-61-145-67-149-81)133(205)173-115(73(9)10)139(211)155-91(39-43-213-15)121(193)157-93(117(143)189)49-77-31-35-83(179)36-32-77)65-215-216-66-110(138(210)166-102(54-82-62-146-68-150-82)134(206)174-116(74(11)12)140(212)156-92(40-44-214-16)122(194)158-94(118(144)190)50-78-33-37-84(180)38-34-78)172-128(200)100(52-80-60-148-88-28-20-18-26-86(80)88)164-126(198)98(48-72(7)8)160-120(192)90(30-22-24-42-142)154-124(196)96(46-70(3)4)162-130(202)104(56-112(183)184)168-132(204)106(58-114(187)188)170-136(208)108(64-176)152-76(14)178/h17-20,25-28,31-38,59-62,67-74,89-110,115-116,147-148,175-176,179-180H,21-24,29-30,39-58,63-66,141-142H2,1-16H3,(H2,143,189)(H2,144,190)(H,145,149)(H,146,150)(H,151,177)(H,152,178)(H,153,195)(H,154,196)(H,155,211)(H,156,212)(H,157,193)(H,158,194)(H,159,191)(H,160,192)(H,161,201)(H,162,202)(H,163,197)(H,164,198)(H,165,209)(H,166,210)(H,167,203)(H,168,204)(H,169,207)(H,170,208)(H,171,199)(H,172,200)(H,173,205)(H,174,206)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/t89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,115-,116-/m0/s1
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| InChIKey |
HQWBJCADOUBKAS-XLTILLLOSA-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