General Information of the Compound
| Compound ID |
CP0852283
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-N-[(1S)-1-[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]pentanediamide
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| Structure |
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| Formula |
C87H143N29O20
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| Molecular Weight |
1915.284
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| Canonical SMILES |
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C87H143N29O20/c1-44(2)34-61(109-72(124)55(103-49(10)118)16-11-12-30-88)77(129)105-57(18-14-32-100-86(94)95)75(127)114-66(40-52-42-98-43-102-52)81(133)113-65(39-51-22-26-54(120)27-23-51)80(132)110-63(36-46(5)6)79(131)115-67(41-69(90)122)82(134)111-62(35-45(3)4)78(130)112-64(37-47(7)8)83(135)116-70(48(9)117)84(136)107-58(19-15-33-101-87(96)97)73(125)106-59(28-29-68(89)121)76(128)104-56(17-13-31-99-85(92)93)74(126)108-60(71(91)123)38-50-20-24-53(119)25-21-50/h20-27,42-48,55-67,70,117,119-120H,11-19,28-41,88H2,1-10H3,(H2,89,121)(H2,90,122)(H2,91,123)(H,98,102)(H,103,118)(H,104,128)(H,105,129)(H,106,125)(H,107,136)(H,108,126)(H,109,124)(H,110,132)(H,111,134)(H,112,130)(H,113,133)(H,114,127)(H,115,131)(H,116,135)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t48-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,70+/m1/s1
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| InChIKey |
AFKDNXVZFDQAAI-YFNZKPSRSA-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