General Information of the Compound
| Compound ID |
CP0460853
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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-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C96H137N31O22
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| Molecular Weight |
2077.347
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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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C96H137N31O22/c1-47(2)35-68(119-91(147)74(45-128)125-80(136)49(5)113-51(7)130)85(141)115-64(20-13-33-108-95(102)103)83(139)123-72(40-56-44-106-46-112-56)88(144)120-69(37-53-24-28-58(132)29-25-53)86(142)121-70(38-54-42-110-61-17-10-8-15-59(54)61)87(143)124-73(41-76(98)134)89(145)122-71(39-55-43-111-62-18-11-9-16-60(55)62)90(146)126-77(48(3)4)92(148)127-78(50(6)129)93(149)117-65(21-14-34-109-96(104)105)81(137)116-66(30-31-75(97)133)84(140)114-63(19-12-32-107-94(100)101)82(138)118-67(79(99)135)36-52-22-26-57(131)27-23-52/h8-11,15-18,22-29,42-44,46-50,63-74,77-78,110-111,128-129,131-132H,12-14,19-21,30-41,45H2,1-7H3,(H2,97,133)(H2,98,134)(H2,99,135)(H,106,112)(H,113,130)(H,114,140)(H,115,141)(H,116,137)(H,117,149)(H,118,138)(H,119,147)(H,120,144)(H,121,142)(H,122,145)(H,123,139)(H,124,143)(H,125,136)(H,126,146)(H,127,148)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t49-,50+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m0/s1
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| InChIKey |
LWJYJKSLQABRDO-MFSQMSBFSA-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