General Information of the Compound
| Compound ID |
CP0546795
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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-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C58H97N19O15
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| Molecular Weight |
1300.532
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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)[C@@H](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=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/C58H97N19O15/c1-6-31(3)46(55(91)67-27-42(60)79)76-52(88)38(21-15-23-66-58(63)64)73-54(90)40(26-45(82)83)74-56(92)47(32(4)7-2)77-51(87)37(20-14-22-65-57(61)62)71-43(80)28-68-48(84)33(5)70-53(89)39(25-35-18-12-9-13-19-35)72-44(81)29-69-50(86)41(30-78)75-49(85)36(59)24-34-16-10-8-11-17-34/h8,10-11,16-17,31-33,35-41,46-47,78H,6-7,9,12-15,18-30,59H2,1-5H3,(H2,60,79)(H,67,91)(H,68,84)(H,69,86)(H,70,89)(H,71,80)(H,72,81)(H,73,90)(H,74,92)(H,75,85)(H,76,88)(H,77,87)(H,82,83)(H4,61,62,65)(H4,63,64,66)/t31-,32-,33+,36+,37-,38-,39-,40-,41-,46-,47-/m0/s1
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| InChIKey |
SFWSRXKINDTGHI-POTHFQMRSA-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