General Information of the Compound
| Compound ID |
CP0962245
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| Compound Name |
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(3S)-1-amino-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3R,4S)-4-[[(2S)-6-amino-1-[[(2S)-1-[[(1S,2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[7-amino-1-[[(2S)-6-amino-1-[[2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-3-oxopropyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]cyclopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-3-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C164H263N45O47
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| Molecular Weight |
3617.176
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
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| InChI |
InChI=1S/C164H263N45O47/c1-82(2)63-112(149(242)182-86(9)137(230)181-87(10)139(232)204-122-79-175-78-102(122)141(234)191-105(38-23-28-58-167)146(239)202-117(68-95-45-49-100(215)50-46-95)153(246)190-103-41-31-36-101(103)140(233)198-119(73-125(172)218)154(247)203-120(75-132(226)227)155(248)201-113(64-83(3)4)151(244)185-96(35-21-26-56-165)71-127(220)187-104(37-22-27-57-166)142(235)179-80-130(223)177-62-55-126(219)206-136(91(14)212)161(254)255)199-148(241)109(51-53-123(170)216)194-144(237)106(39-24-29-59-168)192-145(238)108(42-32-61-178-163(173)174)193-152(245)114(65-84(5)6)200-147(240)107(40-25-30-60-169)195-159(252)134(89(12)210)207-157(250)116(67-94-43-47-99(214)48-44-94)188-128(221)72-97(70-124(171)217)186-143(236)110(52-54-131(224)225)196-160(253)135(90(13)211)208-156(249)115(66-93-33-19-18-20-34-93)189-129(222)74-111(85(7)8)197-138(231)88(11)183-150(243)121(76-133(228)229)205-162(256)164(16,17)209-158(251)118(184-92(15)213)69-98-77-176-81-180-98/h18-20,33-34,43-50,77,81-91,96-97,101-122,134-136,175,210-212,214-215H,21-32,35-42,51-76,78-80,165-169H2,1-17H3,(H2,170,216)(H2,171,217)(H2,172,218)(H,176,180)(H,177,223)(H,179,235)(H,181,230)(H,182,242)(H,183,243)(H,184,213)(H,185,244)(H,186,236)(H,187,220)(H,188,221)(H,189,222)(H,190,246)(H,191,234)(H,192,238)(H,193,245)(H,194,237)(H,195,252)(H,196,253)(H,197,231)(H,198,233)(H,199,241)(H,200,240)(H,201,248)(H,202,239)(H,203,247)(H,204,232)(H,205,256)(H,206,219)(H,207,250)(H,208,249)(H,209,251)(H,224,225)(H,226,227)(H,228,229)(H,254,255)(H4,173,174,178)/t86-,87-,88-,89+,90+,91+,96?,97-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,134-,135-,136-/m0/s1
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| InChIKey |
SABRWCPOJMGVSW-SSBGXSNMSA-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: PT01361, Vasoactive intestinal polypeptide receptor 1
Protein ID: PT04077, Vasoactive intestinal polypeptide receptor 2