General Information of the Compound
| Compound ID |
CP0495175
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| Compound Name |
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C55H96N22O13S
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| Molecular Weight |
1305.581
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C55H96N22O13S/c1-30(2)24-37(73-47(84)35(11-6-19-65-54(60)61)71-52(89)41-14-9-22-77(41)53(90)36(12-7-20-66-55(62)63)72-45(82)32(57)15-16-42(58)79)48(85)75-39(28-78)50(87)74-38(25-31-26-64-29-68-31)49(86)70-34(10-4-5-18-56)46(83)67-27-43(80)76-21-8-13-40(76)51(88)69-33(44(59)81)17-23-91-3/h26,29-30,32-41,78H,4-25,27-28,56-57H2,1-3H3,(H2,58,79)(H2,59,81)(H,64,68)(H,67,83)(H,69,88)(H,70,86)(H,71,89)(H,72,82)(H,73,84)(H,74,87)(H,75,85)(H4,60,61,65)(H4,62,63,66)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
BMDAHHUHGIZWBB-CJSHHNLHSA-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