General Information of the Compound
| Compound ID |
CP0462229
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C59H97N19O16
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| Molecular Weight |
1328.542
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C59H97N19O16/c1-6-32(3)48(56(93)68-27-43(60)81)77-53(90)38(21-15-23-66-59(63)64)74-55(92)41(26-47(85)86)75-57(94)49(33(4)7-2)78-52(89)37(20-14-22-65-58(61)62)72-45(83)29-67-44(82)28-69-50(87)39(24-35-16-10-8-11-17-35)73-46(84)30-70-51(88)42(31-79)76-54(91)40(71-34(5)80)25-36-18-12-9-13-19-36/h9,12-13,18-19,32-33,35,37-42,48-49,79H,6-8,10-11,14-17,20-31H2,1-5H3,(H2,60,81)(H,67,82)(H,68,93)(H,69,87)(H,70,88)(H,71,80)(H,72,83)(H,73,84)(H,74,92)(H,75,94)(H,76,91)(H,77,90)(H,78,89)(H,85,86)(H4,61,62,65)(H4,63,64,66)/t32-,33-,37-,38-,39-,40+,41-,42-,48-,49-/m0/s1
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| InChIKey |
MVYWSNOOARLMMD-DQSGXHQWSA-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