General Information of the Compound
| Compound ID |
CP0473375
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| Compound Name |
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C62H94N16O15S
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| Molecular Weight |
1335.598
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
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| InChI |
InChI=1S/C62H94N16O15S/c1-36(2)30-42(53(85)71-40(52(65)84)24-29-94-4)70-49(79)35-69-56(88)48(32-38-18-9-6-10-19-38)76(3)60(92)45(31-37-16-7-5-8-17-37)75-55(87)43(33-50(80)81)73-54(86)44(34-51(82)83)74-58(90)47-23-15-28-78(47)61(93)41(21-13-26-68-62(66)67)72-57(89)46-22-14-27-77(46)59(91)39(64)20-11-12-25-63/h5-10,16-19,36,39-48H,11-15,20-35,63-64H2,1-4H3,(H2,65,84)(H,69,88)(H,70,79)(H,71,85)(H,72,89)(H,73,86)(H,74,90)(H,75,87)(H,80,81)(H,82,83)(H4,66,67,68)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
SJEPSLCHAMJTGS-BHEJXMHWSA-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