General Information of the Compound
| Compound ID |
CP0355547
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| Compound Name |
(7S,10S,13R,16S,19R,22S,25S,28R,31S,34S,37R)-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-31-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-10,13-bis(3-carbamimidamidopropyl)-34-(hydroxymethyl)-28,37-bis(naphthalen-2-ylmethyl)-4,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-25-phenyl-5,8,11,14,17,20,23,26,29,32,35,38,43-tridecazatricyclo[20.19.6.13,40]octatetraconta-1,3(48),40-triene-7-carboxamide
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| Formula |
C108H138N30O21
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| Molecular Weight |
2192.481
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| Canonical SMILES |
C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(N)=O
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| InChI |
InChI=1S/C108H138N30O21/c1-59(88(112)142)124-98(152)78(49-60-21-5-2-6-22-60)132-95(149)75(34-19-45-121-107(115)116)125-92(146)73(32-17-42-109)128-103(157)83-57-123-90(144)70-53-69-54-71(55-70)91(145)131-80(51-62-36-38-64-25-11-13-29-67(64)47-62)100(154)137-84(58-139)104(158)135-82(56-86(111)141)101(155)134-81(52-63-37-39-65-26-12-14-30-68(65)48-63)102(156)138-87(66-27-9-4-10-28-66)105(159)130-72(31-15-16-43-119-89(69)143)94(148)133-79(50-61-23-7-3-8-24-61)99(153)129-77(40-41-85(110)140)97(151)127-74(33-18-44-120-106(113)114)93(147)126-76(96(150)136-83)35-20-46-122-108(117)118/h2-14,21-30,36-39,47-48,53-55,59,72-84,87,139H,15-20,31-35,40-46,49-52,56-58,109H2,1H3,(H2,110,140)(H2,111,141)(H2,112,142)(H,119,143)(H,123,144)(H,124,152)(H,125,146)(H,126,147)(H,127,151)(H,128,157)(H,129,153)(H,130,159)(H,131,145)(H,132,149)(H,133,148)(H,134,155)(H,135,158)(H,136,150)(H,137,154)(H,138,156)(H4,113,114,120)(H4,115,116,121)(H4,117,118,122)/t59-,72+,73+,74-,75-,76+,77+,78+,79-,80-,81-,82+,83+,84+,87+/m1/s1
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| InChIKey |
ZQTIVTBIQLGVTK-CMLVFNFRSA-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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| ChEMBL ID | |||||||||||||||||||
Table of Molecular Bioactivities Related to the Compound