General Information of the Compound
| Compound ID |
CP0216052
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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-(aziridin-1-yl)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 |
C96H174N36O28
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| Molecular Weight |
2280.672
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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](CCCCN1CC1)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/C96H174N36O28/c1-48(2)44-65(86(152)116-52(6)93(159)160)126-83(149)63(30-32-68(101)137)122-78(144)57(23-11-15-35-98)120-81(147)61(27-19-38-110-95(105)106)124-88(154)67-29-21-41-132(67)92(158)51(5)115-77(143)56(22-10-14-34-97)117-71(140)46-112-70(139)45-113-89(155)72(53(7)134)128-87(153)66(47-133)127-82(148)58(24-12-16-36-99)121-80(146)60(26-18-37-109-94(103)104)119-76(142)50(4)114-90(156)73(54(8)135)129-85(151)64(31-33-69(102)138)123-79(145)59(25-13-17-40-131-42-43-131)125-91(157)74(55(9)136)130-84(150)62(118-75(141)49(3)100)28-20-39-111-96(107)108/h48-67,72-74,133-136H,10-47,97-100H2,1-9H3,(H2,101,137)(H2,102,138)(H,112,139)(H,113,155)(H,114,156)(H,115,143)(H,116,152)(H,117,140)(H,118,141)(H,119,142)(H,120,147)(H,121,146)(H,122,144)(H,123,145)(H,124,154)(H,125,157)(H,126,149)(H,127,148)(H,128,153)(H,129,151)(H,130,150)(H,159,160)(H4,103,104,109)(H4,105,106,110)(H4,107,108,111)/t49-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
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| InChIKey |
AIDSGNQZPOZQSZ-PCXPZXRNSA-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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