General Information of the Compound
| Compound ID |
CP0393431
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
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| Structure |
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| Formula |
C60H104N18O10
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| Molecular Weight |
1237.608
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| Canonical SMILES |
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C60H104N18O10/c1-32(2)26-45(70-37(11)79)54(84)75-47(28-34(5)6)56(86)77-48(29-35(7)8)57(87)76-46(27-33(3)4)55(85)72-43(22-17-25-68-60(65)66)53(83)78-49(36(9)10)58(88)73-41(20-14-15-23-61)51(81)71-42(21-16-24-67-59(63)64)52(82)74-44(50(62)80)30-38-31-69-40-19-13-12-18-39(38)40/h12-13,18-19,31-36,41-49,69H,14-17,20-30,61H2,1-11H3,(H2,62,80)(H,70,79)(H,71,81)(H,72,85)(H,73,88)(H,74,82)(H,75,84)(H,76,87)(H,77,86)(H,78,83)(H4,63,64,67)(H4,65,66,68)/t41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
AQDVVQOHTRAYOH-IAUAMBRNSA-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