General Information of the Compound
| Compound ID |
CP0965668
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| Compound Name |
(2S)-5-[[(5S)-6-[[(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-[[4-[[(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]-4-oxo-butanoyl]amino]-6-oxo-hexyl]amino]-2-(hexadecanoylamino)-5-oxo-pentanoic acid
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| Formula |
C147H233N37O31S4
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| Molecular Weight |
3142.977
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)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)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)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)C(=O)O
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| InChI |
InChI=1S/C147H233N37O31S4/c1-12-13-14-15-16-17-18-19-20-21-22-23-30-54-117(188)162-99(145(214)215)55-56-116(187)156-61-32-31-45-94(124(193)176-109(83-217)134(203)167-98(60-71-219-11)140(209)182-67-38-51-113(182)136(205)171-101(73-87(4)5)128(197)169-103(77-93-79-155-85-160-93)130(199)175-107(81-186)132(201)165-96(47-34-63-158-147(152)153)126(195)178-121(89(8)9)144(213)184-69-40-53-115(184)138(207)173-105(75-91-43-28-25-29-44-91)142(211)180-65-36-49-111(180)123(149)192)161-118(189)57-58-119(190)163-108(82-216)133(202)166-97(59-70-218-10)139(208)181-66-37-50-112(181)135(204)170-100(72-86(2)3)127(196)168-102(76-92-78-154-84-159-92)129(198)174-106(80-185)131(200)164-95(46-33-62-157-146(150)151)125(194)177-120(88(6)7)143(212)183-68-39-52-114(183)137(206)172-104(74-90-41-26-24-27-42-90)141(210)179-64-35-48-110(179)122(148)191/h24-29,41-44,78-79,84-89,94-115,120-121,185-186,216-217H,12-23,30-40,45-77,80-83H2,1-11H3,(H2,148,191)(H2,149,192)(H,154,159)(H,155,160)(H,156,187)(H,161,189)(H,162,188)(H,163,190)(H,164,200)(H,165,201)(H,166,202)(H,167,203)(H,168,196)(H,169,197)(H,170,204)(H,171,205)(H,172,206)(H,173,207)(H,174,198)(H,175,199)(H,176,193)(H,177,194)(H,178,195)(H,214,215)(H4,150,151,157)(H4,152,153,158)/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,120-,121-/m0/s1
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| InChIKey |
NSQLWUYUJHSYCC-OAJYDDDBSA-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