General Information of the Compound
| Compound ID |
CP0235878
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-(3-carbamimidamidopropyl)carbamoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
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| Structure |
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| Formula |
C95H156BrN35O20
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| Molecular Weight |
2188.422
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)N(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
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| InChI |
InChI=1S/C95H156BrN35O20/c1-6-7-24-63(84(144)127-95(4,5)89(150)125-69(88(148)149)48-56-31-33-57(96)34-32-56)120-85(145)71-29-18-43-129(71)74(134)51-114-76(136)60(25-12-14-38-98)116-82(142)68(49-58-50-109-53-115-58)123-83(143)70(52-132)124-80(140)66(46-54(2)3)126-94(151)131(45-20-42-113-93(107)108)128-86(146)72-30-19-44-130(72)87(147)65(28-17-41-112-92(105)106)121-79(139)64(35-36-73(100)133)119-78(138)61(26-15-39-110-90(101)102)117-77(137)62(27-16-40-111-91(103)104)118-81(141)67(47-55-21-9-8-10-22-55)122-75(135)59(99)23-11-13-37-97/h8-10,21-22,31-34,50,53-54,59-72,132H,6-7,11-20,23-30,35-49,51-52,97-99H2,1-5H3,(H2,100,133)(H,109,115)(H,114,136)(H,116,142)(H,117,137)(H,118,141)(H,119,138)(H,120,145)(H,121,139)(H,122,135)(H,123,143)(H,124,140)(H,125,150)(H,126,151)(H,127,144)(H,128,146)(H,148,149)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
LPAURJRUPKHUSF-ZJYHGZGPSA-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