General Information of the Compound
| Compound ID |
CP0965667
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| Compound Name |
(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-[[(1R)-2-[[(1S)-1-[(2S)-2-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-benzyl-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(1H-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]pyrrolidine-1-carbonyl]-3-methylsulfanyl-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid
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| Formula |
C78H127N19O22S2
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| Molecular Weight |
1747.119
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCN)C(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
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| InChI |
InChI=1S/C78H127N19O22S2/c1-48(2)41-55(91-72(107)61-17-11-26-96(61)74(109)53(22-40-121-5)89-71(106)59(46-120)87-63(99)20-19-54(77(112)113)86-64(100)21-28-114-30-32-116-34-36-118-38-39-119-37-35-117-33-31-115-29-23-79)68(103)90-56(43-51-44-83-47-85-51)69(104)93-58(45-98)70(105)88-52(15-9-24-84-78(81)82)67(102)94-65(49(3)4)76(111)97-27-12-18-62(97)73(108)92-57(42-50-13-7-6-8-14-50)75(110)95-25-10-16-60(95)66(80)101/h6-8,13-14,44,47-49,52-62,65,98,120H,9-12,15-43,45-46,79H2,1-5H3,(H2,80,101)(H,83,85)(H,86,100)(H,87,99)(H,88,105)(H,89,106)(H,90,103)(H,91,107)(H,92,108)(H,93,104)(H,94,102)(H,112,113)(H4,81,82,84)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
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| InChIKey |
GNEYTSFAUJQWES-PWPYQVNISA-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: PT06297, Apelin receptor
Protein ID: PT05078, Apelin receptor