General Information of the Compound
| Compound ID |
CP0573673
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| Compound Name |
N-[(5R)-5-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-[[(2S)-6-amino-1-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]hexadecanamide
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| Structure |
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| Formula |
C99H171N25O17
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| Molecular Weight |
1983.615
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C99H171N25O17/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-44-83(126)108-54-33-27-42-79(121-95(138)77(40-25-31-52-102)119-94(137)76(39-24-30-51-101)120-96(139)78(41-26-32-53-103)122-98(141)82(59-68-46-48-70(125)49-47-68)124-90(133)72(104)60-69-61-111-73-37-22-21-36-71(69)73)93(136)118-74(38-23-29-50-100)91(134)109-55-34-28-45-84(127)112-62-85(128)116-75(43-35-56-110-99(106)107)92(135)115-67(7)89(132)114-66(6)88(131)113-63-86(129)117-81(58-65(4)5)97(140)123-80(87(105)130)57-64(2)3/h21-22,36-37,46-49,61,64-67,72,74-82,111,125H,8-20,23-35,38-45,50-60,62-63,100-104H2,1-7H3,(H2,105,130)(H,108,126)(H,109,134)(H,112,127)(H,113,131)(H,114,132)(H,115,135)(H,116,128)(H,117,129)(H,118,136)(H,119,137)(H,120,139)(H,121,138)(H,122,141)(H,123,140)(H,124,133)(H4,106,107,110)/t66-,67-,72-,74-,75-,76-,77-,78-,79+,80-,81-,82-/m0/s1
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| InChIKey |
IGXJSHGTLSAEAI-CFHSFYIRSA-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