General Information of the Compound
| Compound ID |
CP0258833
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-4-oxobutanoyl]amino]-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
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| Structure |
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| Formula |
C60H88N18O13
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| Molecular Weight |
1269.477
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| Canonical SMILES |
CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C60H88N18O13/c1-34(2)25-42(53(85)69-40(22-14-24-68-59(65)66-3)52(84)70-41(50(64)82)27-35-15-7-4-8-16-35)76-60(91)78-77-58(90)44(29-37-19-11-6-12-20-37)73-57(89)47(33-79)75-56(88)46(31-49(63)81)74-54(86)43(28-36-17-9-5-10-18-36)72-55(87)45(30-48(62)80)71-51(83)39(61)26-38-21-13-23-67-32-38/h4,6-8,11-13,15-16,19-21,23,32,34,36,39-47,79H,5,9-10,14,17-18,22,24-31,33,61H2,1-3H3,(H2,62,80)(H2,63,81)(H2,64,82)(H,69,85)(H,70,84)(H,71,83)(H,72,87)(H,73,89)(H,74,86)(H,75,88)(H,77,90)(H3,65,66,68)(H2,76,78,91)/t39-,40+,41+,42+,43+,44+,45-,46+,47+/m1/s1
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| InChIKey |
AATIFZUMRHSDJB-BKYJBQPSSA-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