General Information of the Compound
| Compound ID |
CP0449163
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| Compound Name |
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C49H72N18O11S
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| Molecular Weight |
1121.297
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| Canonical SMILES |
C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C49H72N18O11S/c1-27(61-45(76)36(22-30-23-56-26-60-30)66-42(73)31(50)16-17-39(69)70)41(72)59-24-38(68)62-37(25-79)47(78)64-33(15-9-19-58-49(54)55)44(75)67-35(21-29-12-6-3-7-13-29)46(77)63-32(14-8-18-57-48(52)53)43(74)65-34(40(51)71)20-28-10-4-2-5-11-28/h2-7,10-13,23,26-27,31-37,79H,8-9,14-22,24-25,50H2,1H3,(H2,51,71)(H,56,60)(H,59,72)(H,61,76)(H,62,68)(H,63,77)(H,64,78)(H,65,74)(H,66,73)(H,67,75)(H,69,70)(H4,52,53,57)(H4,54,55,58)/t27-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
BBBBSCNUUGJHQH-IFUGPJDHSA-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