General Information of the Compound
| Compound ID |
CP0370091
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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-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C93H143N29O21
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| Molecular Weight |
2003.349
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)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
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| InChI |
InChI=1S/C93H143N29O21/c1-46(2)35-66(116-88(141)72(44-123)120-77(130)50(9)108-52(11)125)82(135)110-62(20-15-33-104-92(98)99)80(133)119-71(41-56-43-102-45-107-56)86(139)117-69(39-54-24-28-58(127)29-25-54)84(137)114-67(36-47(3)4)83(136)118-70(40-55-42-106-60-18-13-12-17-59(55)60)85(138)115-68(37-48(5)6)87(140)121-74(49(7)8)89(142)122-75(51(10)124)90(143)112-63(21-16-34-105-93(100)101)78(131)111-64(30-31-73(94)128)81(134)109-61(19-14-32-103-91(96)97)79(132)113-65(76(95)129)38-53-22-26-57(126)27-23-53/h12-13,17-18,22-29,42-43,45-51,61-72,74-75,106,123-124,126-127H,14-16,19-21,30-41,44H2,1-11H3,(H2,94,128)(H2,95,129)(H,102,107)(H,108,125)(H,109,134)(H,110,135)(H,111,131)(H,112,143)(H,113,132)(H,114,137)(H,115,138)(H,116,141)(H,117,139)(H,118,136)(H,119,133)(H,120,130)(H,121,140)(H,122,142)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/t50-,51+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,74-,75-/m0/s1
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| InChIKey |
ZMVGTDSCKLLFQY-STCDOYBBSA-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