General Information of the Compound
| Compound ID |
CP0969875
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| Compound Name |
(2S)-2-[[(5R,8S,11R)-11-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(5R,8S,11S,17S,20S,23S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-32-[[(2S)-2-aminopropanoyl]amino]-26-(3-carbamimidamidopropyl)-23-(2-carboxyethyl)-29-[(1R)-1-hydroxyethyl]-20-[(4-hydroxyphenyl)methyl]-7,10,16,19,22,25,28,31-octaoxo-3,34-dithia-6,9,15,18,21,24,27,30,40-nonazatricyclo[34.3.1.011,15]tetraconta-1(39),36(40),37-triene-5-carbonyl]amino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-8-(2-methylpropyl)-7,10-dioxo-3,13-dithia-6,9,19-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-5-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C96H137N29O27S4
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| Molecular Weight |
2257.596
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCc3cccc(n3)CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC1=O
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| InChI |
InChI=1S/C96H137N29O27S4/c1-46(2)31-61-84(140)122-68(88(144)118-65(95(151)152)33-55-36-104-45-106-55)43-155-39-53-13-7-12-52(109-53)38-154-42-67(87(143)114-61)121-83(139)59(23-26-73(99)129)112-90(146)70-16-9-29-124(70)93(149)63(34-74(100)130)116-79(135)48(4)107-86(142)66-41-153-37-51-11-6-14-54(108-51)40-156-44-69(119-78(134)47(3)97)89(145)123-77(49(5)126)92(148)113-57(15-8-28-105-96(102)103)80(136)110-60(24-27-76(132)133)81(137)115-62(32-50-18-20-56(127)21-19-50)85(141)117-64(35-75(101)131)94(150)125-30-10-17-71(125)91(147)111-58(82(138)120-66)22-25-72(98)128/h6-7,11-14,18-21,36,45-49,57-71,77,126-127H,8-10,15-17,22-35,37-44,97H2,1-5H3,(H2,98,128)(H2,99,129)(H2,100,130)(H2,101,131)(H,104,106)(H,107,142)(H,110,136)(H,111,147)(H,112,146)(H,113,148)(H,114,143)(H,115,137)(H,116,135)(H,117,141)(H,118,144)(H,119,134)(H,120,138)(H,121,139)(H,122,140)(H,123,145)(H,132,133)(H,151,152)(H4,102,103,105)/t47-,48-,49+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,77-/m0/s1
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| InChIKey |
FZVRFIYIHJDHAP-XTHXRYATSA-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