General Information of the Compound
| Compound ID |
CP0161662
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| Compound Name |
(3S)-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]-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C60H99N19O15
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| Molecular Weight |
1326.57
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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)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)CC)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C60H99N19O15/c1-5-33(3)48(56(92)70-29-44(62)81)77-53(89)39(21-14-24-68-60(65)66)73-54(90)41(28-47(84)85)75-57(93)49(34(4)6-2)78-52(88)38(20-13-23-67-59(63)64)72-46(83)31-69-45(82)30-71-51(87)40(27-36-18-11-8-12-19-36)74-55(91)43-22-15-25-79(43)58(94)42(32-80)76-50(86)37(61)26-35-16-9-7-10-17-35/h7,9-10,16-17,33-34,36-43,48-49,80H,5-6,8,11-15,18-32,61H2,1-4H3,(H2,62,81)(H,69,82)(H,70,92)(H,71,87)(H,72,83)(H,73,90)(H,74,91)(H,75,93)(H,76,86)(H,77,89)(H,78,88)(H,84,85)(H4,63,64,67)(H4,65,66,68)/t33-,34-,37+,38-,39-,40-,41-,42-,43+,48-,49-/m0/s1
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| InChIKey |
DGYXJDVFKWPKTG-RDUUONDTSA-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