General Information of the Compound
| Compound ID |
CP0412271
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| Compound Name |
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
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| Structure |
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| Formula |
C91H150N28O29S
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| Molecular Weight |
2132.435
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| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
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| InChI |
InChI=1S/C91H150N28O29S/c1-46(2)70(116-68(129)41-101-76(133)62(39-66(97)127)113-88(145)72(49(5)124)119-84(141)61(111-75(132)53(95)43-120)38-52-23-12-9-13-24-52)86(143)102-42-69(130)117-71(48(4)123)87(144)103-40-67(128)105-59(31-36-149-7)81(138)107-55(26-15-18-33-93)78(135)108-56(27-16-19-34-94)82(139)118-73(50(6)125)89(146)114-63(44-121)85(142)112-60(37-51-21-10-8-11-22-51)83(140)110-58(29-30-65(96)126)80(137)109-57(28-20-35-100-91(98)99)77(134)104-47(3)74(131)106-54(25-14-17-32-92)79(136)115-64(45-122)90(147)148/h8-13,21-24,46-50,53-64,70-73,120-125H,14-20,25-45,92-95H2,1-7H3,(H2,96,126)(H2,97,127)(H,101,133)(H,102,143)(H,103,144)(H,104,134)(H,105,128)(H,106,131)(H,107,138)(H,108,135)(H,109,137)(H,110,140)(H,111,132)(H,112,142)(H,113,145)(H,114,146)(H,115,136)(H,116,129)(H,117,130)(H,118,139)(H,119,141)(H,147,148)(H4,98,99,100)/t47-,48+,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-,73-/m0/s1
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| InChIKey |
SYVQDFCJNRAFPH-BVCBVEMZSA-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