General Information of the Compound
| Compound ID |
CP0956813
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| Compound Name |
(S)-2-(2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-4-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((2S,5S,8S,11S,14S,17S)-17,21-diamino-5-(3-amino-3-oxopropyl)-14-benzyl-2,8,11-tris(3-guanidinopropyl)-8-methyl-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentaazahenicosane)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-8-methyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-2-methylpropanamido)-3-(4-bromophenyl)propanoic acid
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| Formula |
C98H161BrN34O20
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| Molecular Weight |
2215.488
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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)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@](C)(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/C98H161BrN34O20/c1-8-9-26-63(83(143)129-97(4,5)91(152)128-70(90(150)151)50-58-33-35-59(99)36-34-58)121-85(145)72-31-20-46-132(72)76(136)53-117-78(138)62(27-14-16-41-101)119-81(141)69(51-60-52-112-55-118-60)125-82(142)71(54-134)126-87(147)74(48-56(2)3)131(7)88(148)66(29-18-43-114-94(106)107)123-86(146)73-32-21-47-133(73)89(149)67(30-19-44-115-95(108)109)122-79(139)65(37-38-75(103)135)127-92(153)98(6,39-22-45-116-96(110)111)130-84(144)64(28-17-42-113-93(104)105)120-80(140)68(49-57-23-11-10-12-24-57)124-77(137)61(102)25-13-15-40-100/h10-12,23-24,33-36,52,55-56,61-74,134H,8-9,13-22,25-32,37-51,53-54,100-102H2,1-7H3,(H2,103,135)(H,112,118)(H,117,138)(H,119,141)(H,120,140)(H,121,145)(H,122,139)(H,123,146)(H,124,137)(H,125,142)(H,126,147)(H,127,153)(H,128,152)(H,129,143)(H,130,144)(H,150,151)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,98-/m0/s1
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| InChIKey |
BPBOLLNGHZWOSM-JEOOUUATSA-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