General Information of the Compound
| Compound ID |
CP0956757
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-5-guanidino-pentyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(3R,6S,9S,12S,15S,18S,21S,24R)-24-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-18-butyl-15-(2-carboxyethyl)-9-(3-guanidinopropyl)-6,12-bis[(1R)-1-hydroxyethyl]-21-(hydroxymethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacontane-3-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C161H254N54O45S2
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| Molecular Weight |
3730.27
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
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| InChI |
InChI=1S/C161H254N54O45S2/c1-13-16-35-97-136(240)195-101(49-51-121(229)230)139(243)213-127(85(11)219)153(257)197-99(40-28-57-182-160(172)173)138(242)212-128(86(12)220)154(258)207-111(75-262-77-120(228)178-53-25-24-52-177-119(227)76-261-74-110(146(250)205-109(73-217)144(248)194-97)206-137(241)100(48-50-114(163)222)196-141(245)106(64-90-68-176-78-188-90)201-130(234)82(8)189-134(238)98(39-27-56-181-159(170)171)193-132(236)93(162)72-216)145(249)203-107(66-122(231)232)143(247)210-125(81(7)15-3)152(256)204-108(65-115(164)223)156(260)215-60-30-42-112(215)147(251)190-83(9)131(235)200-105(63-89-67-184-94-36-21-20-34-92(89)94)140(244)202-104(62-88-44-46-91(221)47-45-88)142(246)211-126(84(10)218)150(254)187-70-116(224)191-95(37-22-23-54-179-157(166)167)133(237)185-71-118(226)208-124(80(6)14-2)151(255)198-102(41-29-58-183-161(174)175)155(259)214-59-31-43-113(214)148(252)209-123(79(4)5)149(253)186-69-117(225)192-96(38-26-55-180-158(168)169)135(239)199-103(129(165)233)61-87-32-18-17-19-33-87/h17-21,32-34,36,44-47,67-68,78-86,93,95-113,123-128,184,216-221H,13-16,22-31,35,37-43,48-66,69-77,162H2,1-12H3,(H2,163,222)(H2,164,223)(H2,165,233)(H,176,188)(H,177,227)(H,178,228)(H,185,237)(H,186,253)(H,187,254)(H,189,238)(H,190,251)(H,191,224)(H,192,225)(H,193,236)(H,194,248)(H,195,240)(H,196,245)(H,197,257)(H,198,255)(H,199,239)(H,200,235)(H,201,234)(H,202,244)(H,203,249)(H,204,256)(H,205,250)(H,206,241)(H,207,258)(H,208,226)(H,209,252)(H,210,247)(H,211,246)(H,212,242)(H,213,243)(H,229,230)(H,231,232)(H4,166,167,179)(H4,168,169,180)(H4,170,171,181)(H4,172,173,182)(H4,174,175,183)/t80-,81-,82-,83-,84+,85+,86+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,123-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
RKEWOZGNPDOLSR-FEJFBVIRSA-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: PT02666, Neuropeptide FF receptor 2
Protein ID: PT04992, Prolactin-releasing peptide receptor