General Information of the Compound
| Compound ID |
CP0969490
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| Compound Name |
(4S)-5-[[2-[[(1S)-2-[[(1S)-2-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-5-amino-1-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-4-amino-1-[[(1S,2R)-1-[[(1S)-5-amino-1-carbamoyl-pentyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-4-oxo-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]carbamoyl]-2-methyl-propyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pentyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(carboxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxo-pentanoic acid
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| Structure |
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| Formula |
C151H229N41O44
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| Molecular Weight |
3322.736
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C151H229N41O44/c1-17-79(12)122(191-147(233)111(72-195)189-138(224)102(57-85-36-23-19-24-37-85)182-143(229)108(64-120(208)209)187-146(232)110(71-194)172-116(201)69-165-130(216)101(56-84-34-21-18-22-35-84)181-145(231)109(70-193)171-115(200)68-164-129(215)95(46-48-117(202)203)170-114(199)67-163-128(214)90(154)60-88-66-160-73-166-88)149(235)169-82(15)127(213)177-98(53-75(4)5)136(222)186-106(62-118(204)205)141(227)175-93(43-30-32-50-153)131(217)178-97(52-74(2)3)134(220)168-80(13)125(211)167-81(14)126(212)174-94(44-33-51-161-151(158)159)132(218)185-107(63-119(206)207)142(228)183-103(58-86-38-25-20-26-39-86)144(230)190-121(78(10)11)148(234)188-105(61-113(156)198)140(226)184-104(59-87-65-162-91-41-28-27-40-89(87)91)139(225)180-100(55-77(8)9)137(223)179-99(54-76(6)7)135(221)176-96(45-47-112(155)197)133(219)192-123(83(16)196)150(236)173-92(124(157)210)42-29-31-49-152/h18-28,34-41,65-66,73-83,90,92-111,121-123,162,193-196H,17,29-33,42-64,67-72,152-154H2,1-16H3,(H2,155,197)(H2,156,198)(H2,157,210)(H,160,166)(H,163,214)(H,164,215)(H,165,216)(H,167,211)(H,168,220)(H,169,235)(H,170,199)(H,171,200)(H,172,201)(H,173,236)(H,174,212)(H,175,227)(H,176,221)(H,177,213)(H,178,217)(H,179,223)(H,180,225)(H,181,231)(H,182,229)(H,183,228)(H,184,226)(H,185,218)(H,186,222)(H,187,232)(H,188,234)(H,189,224)(H,190,230)(H,191,233)(H,192,219)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H4,158,159,161)/t79-,80-,81-,82-,83+,90-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,121-,122-,123-/m0/s1
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| InChIKey |
JOEIAOIUXPYGIF-DRFPSUHWSA-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
Protein ID: PT02242, Gastric inhibitory polypeptide receptor
Protein ID: PT05688, Glucagon-like peptide 2 receptor