General Information of the Compound
| Compound ID |
CP0572700
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
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| Formula |
C53H85N13O12
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| Molecular Weight |
1096.342
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
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| InChI |
InChI=1S/C53H85N13O12/c1-7-8-18-34(54)49(74)64-24-13-20-39(64)47(72)60-36(27-30(2)3)45(70)58-32(6)43(68)62-38(29-67)46(71)59-35(19-12-23-57-53(55)56)44(69)63-42(31(4)5)51(76)65-25-14-21-40(65)48(73)61-37(28-33-16-10-9-11-17-33)50(75)66-26-15-22-41(66)52(77)78/h9-11,16-17,30-32,34-42,67H,7-8,12-15,18-29,54H2,1-6H3,(H,58,70)(H,59,71)(H,60,72)(H,61,73)(H,62,68)(H,63,69)(H,77,78)(H4,55,56,57)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
KYWOLIZHUMJFJA-KTSYBKKMSA-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