General Information of the Compound
| Compound ID |
CP0509526
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]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 |
C64H108N24O20S2
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| Molecular Weight |
1597.85
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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](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(O)=O
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| InChI |
InChI=1S/C64H108N24O20S2/c1-6-31(3)48(59(105)77-26-45(92)78-33(5)50(96)86-43(30-110)61(107)108)87-54(100)37(18-13-21-74-64(70)71)80-55(101)39(23-47(94)95)82-60(106)49(32(4)7-2)88-53(99)36(17-12-20-73-63(68)69)79-46(93)25-75-44(91)24-76-52(98)38(22-34-14-9-8-10-15-34)81-58(104)42(29-109)85-57(103)41(28-90)84-56(102)40(27-89)83-51(97)35(65)16-11-19-72-62(66)67/h8-10,14-15,31-33,35-43,48-49,89-90,109-110H,6-7,11-13,16-30,65H2,1-5H3,(H,75,91)(H,76,98)(H,77,105)(H,78,92)(H,79,93)(H,80,101)(H,81,104)(H,82,106)(H,83,97)(H,84,102)(H,85,103)(H,86,96)(H,87,100)(H,88,99)(H,94,95)(H,107,108)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/t31-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43-,48-,49-/m0/s1
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| InChIKey |
GYHXZPONCBHETG-OGKRBCGNSA-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