General Information of the Compound
| Compound ID |
CP0071672
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-6-(prop-2-ynylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
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| Structure |
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| Formula |
C97H174N36O28
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| Molecular Weight |
2292.683
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNCC#C)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C97H174N36O28/c1-11-39-110-40-19-15-27-60(127-92(158)75(56(10)137)132-85(151)63(120-76(142)50(4)101)30-22-43-113-97(108)109)80(146)125-65(33-35-70(103)139)86(152)131-74(55(9)136)91(157)116-51(5)77(143)121-61(28-20-41-111-95(104)105)81(147)123-59(26-14-18-38-100)83(149)129-67(48-134)88(154)130-73(54(8)135)90(156)115-46-71(140)114-47-72(141)119-57(24-12-16-36-98)78(144)117-52(6)93(159)133-44-23-31-68(133)89(155)126-62(29-21-42-112-96(106)107)82(148)122-58(25-13-17-37-99)79(145)124-64(32-34-69(102)138)84(150)128-66(45-49(2)3)87(153)118-53(7)94(160)161/h1,49-68,73-75,110,134-137H,12-48,98-101H2,2-10H3,(H2,102,138)(H2,103,139)(H,114,140)(H,115,156)(H,116,157)(H,117,144)(H,118,153)(H,119,141)(H,120,142)(H,121,143)(H,122,148)(H,123,147)(H,124,145)(H,125,146)(H,126,155)(H,127,158)(H,128,150)(H,129,149)(H,130,154)(H,131,152)(H,132,151)(H,160,161)(H4,104,105,111)(H4,106,107,112)(H4,108,109,113)/t50-,51-,52-,53-,54+,55+,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-/m0/s1
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| InChIKey |
GUGWDQDHQUKIPU-PQGNQBTRSA-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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