General Information of the Compound
| Compound ID |
CP0949728
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| Compound Name |
(S)-4-((S)-2-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-24-((1H-imidazol-5-yl)methyl)-1,33-diamino-18-(2-amino-2-oxoethyl)-6-((2S,5S,8S,11S,19S)-11-((S)-1-(2-amino-2-oxoethylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-5-(4-aminobutyl)-2-sec-butyl-8-isobutyl-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentaazacycloicosan-19-ylcarbamoyl)-12-sec-butyl-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-27-((R)-1-hydroxyethyl)-1-imino-21-methyl-8,11,14,17,20,23,26,29,33-nonaoxo-2,7,10,13,16,19,22,25,28-nonaazatritriacontan-30-ylcarbamoyl)pyrrolidin-1-yl)-3-acetamido-4-oxobutanoic acid
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| Structure |
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| Formula |
C96H157N31O26
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| Molecular Weight |
2161.503
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O
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| InChI |
InChI=1S/C96H157N31O26/c1-12-49(7)75-91(150)117-57(21-14-16-32-97)81(140)120-63(38-48(5)6)86(145)121-67(89(148)119-62(37-47(3)4)79(138)109-45-72(100)133)42-73(134)106-33-17-15-22-58(82(141)124-75)113-80(139)59(23-18-34-107-95(101)102)114-87(146)64(39-54-26-28-56(130)29-27-54)122-92(151)76(50(8)13-2)125-83(142)60(24-19-35-108-96(103)104)115-88(147)66(41-71(99)132)118-78(137)51(9)111-85(144)65(40-55-44-105-46-110-55)123-93(152)77(52(10)128)126-84(143)61(30-31-70(98)131)116-90(149)69-25-20-36-127(69)94(153)68(43-74(135)136)112-53(11)129/h26-29,44,46-52,57-69,75-77,128,130H,12-25,30-43,45,97H2,1-11H3,(H2,98,131)(H2,99,132)(H2,100,133)(H,105,110)(H,106,134)(H,109,138)(H,111,144)(H,112,129)(H,113,139)(H,114,146)(H,115,147)(H,116,149)(H,117,150)(H,118,137)(H,119,148)(H,120,140)(H,121,145)(H,122,151)(H,123,152)(H,124,141)(H,125,142)(H,126,143)(H,135,136)(H4,101,102,107)(H4,103,104,108)/t49-,50-,51-,52+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-/m0/s1
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| InChIKey |
ANMULTOHRWPPMI-JIHQQTIGSA-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