General Information of the Compound
| Compound ID |
CP0922727
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| Compound Name |
(3S)-4-[[(1S,2S)-1-[[(1S)-3-amino-1-[(2S)-2-[[(3R,9S,15S,18S,21S,24R,33R)-3-[[(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]-9-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-5,8,11,14,17,20,23,28,35-nonaoxo-33-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-1,26-dithia-4,7,10,13,16,19,22,29,34-nonazacyclohexatriacont-24-yl]carbamoyl]pyrrolidine-1-carbonyl]-3-oxo-propyl]carbamoyl]-2-methyl-butyl]amino]-3-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxy-butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxo-butanoic acid
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| Formula |
C137H217N37O35S2
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| Molecular Weight |
3006.601
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| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=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)CSCC(=O)N1
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| InChI |
InChI=1S/C137H217N37O35S2/c1-8-10-11-12-13-14-15-16-17-18-22-43-105(179)148-53-60-207-65-66-208-61-54-149-106(180)48-59-206-63-64-209-62-55-150-118(189)90-36-25-49-147-110(184)78-210-77-100(168-127(198)101-40-29-57-173(101)133(204)98(70-104(138)178)167-131(202)115(81(5)9-2)170-123(194)97(71-112(186)187)166-126(197)102-41-31-58-174(102)134(205)113(139)82(6)175)125(196)165-96(69-86-72-154-89-35-24-23-34-88(86)89)121(192)164-95(68-85-44-46-87(177)47-45-85)122(193)171-116(83(7)176)130(201)157-75-107(181)158-91(37-26-50-151-135(141)142)119(190)155-73-109(183)161-99(76-211-79-111(185)160-90)124(195)162-93(39-28-52-153-137(145)146)132(203)172-56-30-42-103(172)128(199)169-114(80(3)4)129(200)156-74-108(182)159-92(38-27-51-152-136(143)144)120(191)163-94(117(140)188)67-84-32-20-19-21-33-84/h19-21,23-24,32-35,44-47,72,80-83,90-103,113-116,154,175-177H,8-18,22,25-31,36-43,48-71,73-79,139H2,1-7H3,(H2,138,178)(H2,140,188)(H,147,184)(H,148,179)(H,149,180)(H,150,189)(H,155,190)(H,156,200)(H,157,201)(H,158,181)(H,159,182)(H,160,185)(H,161,183)(H,162,195)(H,163,191)(H,164,192)(H,165,196)(H,166,197)(H,167,202)(H,168,198)(H,169,199)(H,170,194)(H,171,193)(H,186,187)(H4,141,142,151)(H4,143,144,152)(H4,145,146,153)/t81-,82+,83+,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,113-,114-,115-,116-/m0/s1
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| InChIKey |
YXSGLQPERVGJMQ-JIUUMCGRSA-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