General Information of the Compound
| Compound ID |
CP0547025
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| Compound Name |
(2S)-1-[(5R,8S,11S,14S,17S,20R)-20-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(5R,8S,11S,14S,17S,20R)-20-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-8-(3-amino-3-oxopropyl)-17-(carboxymethyl)-11,14-bis(hydroxymethyl)-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-11-(3-carbamimidamidopropyl)-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-17-(2-methylpropyl)-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C93H139N29O28S5
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| Molecular Weight |
2271.645
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)n2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N1CCC[C@H]1C(O)=O)n2
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| InChI |
InChI=1S/C93H139N29O28S5/c1-46(2)31-59-81(139)113-60(32-47-16-18-52(126)19-17-47)82(140)108-54(14-7-28-103-93(100)101)77(135)115-64(37-125)86(144)121-68(90(148)122-29-8-15-69(122)91(149)150)45-155-41-51-12-5-11-50(106-51)40-154-44-67(89(147)112-59)119-78(136)56(21-24-71(96)128)107-73(130)34-104-76(134)55(20-23-70(95)127)109-80(138)58(26-30-151-3)111-87(145)66-43-153-39-49-10-4-9-48(105-49)38-152-42-65(118-75(133)53(94)13-6-27-102-92(98)99)88(146)114-61(33-74(131)132)83(141)116-63(36-124)85(143)117-62(35-123)84(142)110-57(79(137)120-66)22-25-72(97)129/h4-5,9-12,16-19,46,53-69,123-126H,6-8,13-15,20-45,94H2,1-3H3,(H2,95,127)(H2,96,128)(H2,97,129)(H,104,134)(H,107,130)(H,108,140)(H,109,138)(H,110,142)(H,111,145)(H,112,147)(H,113,139)(H,114,146)(H,115,135)(H,116,141)(H,117,143)(H,118,133)(H,119,136)(H,120,137)(H,121,144)(H,131,132)(H,149,150)(H4,98,99,102)(H4,100,101,103)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1
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| InChIKey |
QSCJAFNZTZCELV-JHOOBHPWSA-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