General Information of the Compound
| Compound ID |
CP0306301
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]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 |
C62H98N16O16
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| Molecular Weight |
1323.562
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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]1CCCN1C(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCN1C(=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/C62H98N16O16/c1-7-34(3)50(59(92)67-31-47(63)81)75-53(86)40(22-15-25-66-62(64)65)71-56(89)43(30-49(83)84)73-60(93)51(35(4)8-2)76-58(91)45-23-16-26-77(45)48(82)32-68-52(85)36(5)69-54(87)42(29-39-20-13-10-14-21-39)72-57(90)46-24-17-27-78(46)61(94)44(33-79)74-55(88)41(70-37(6)80)28-38-18-11-9-12-19-38/h9,11-12,18-19,34-36,39-46,50-51,79H,7-8,10,13-17,20-33H2,1-6H3,(H2,63,81)(H,67,92)(H,68,85)(H,69,87)(H,70,80)(H,71,89)(H,72,90)(H,73,93)(H,74,88)(H,75,86)(H,76,91)(H,83,84)(H4,64,65,66)/t34-,35-,36+,40-,41+,42-,43-,44-,45-,46+,50-,51-/m0/s1
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| InChIKey |
QFHGQZBDRXMGEA-IFAQOIFHSA-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