General Information of the Compound
Compound ID |
CP0434897
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Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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Structure |
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Formula |
C53H88N16O11
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Molecular Weight |
1125.388
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Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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InChI |
InChI=1S/C53H88N16O11/c1-31(2)28-39(44(56)72)66-50(78)41-21-14-26-68(41)43(71)30-60-47(75)36(18-9-11-23-54)64-46(74)33(4)61-45(73)32(3)62-49(77)40(29-35-16-7-6-8-17-35)67-48(76)37(19-10-12-24-55)65-51(79)42-22-15-27-69(42)52(80)38(63-34(5)70)20-13-25-59-53(57)58/h6-8,16-17,31-33,36-42H,9-15,18-30,54-55H2,1-5H3,(H2,56,72)(H,60,75)(H,61,73)(H,62,77)(H,63,70)(H,64,74)(H,65,79)(H,66,78)(H,67,76)(H4,57,58,59)/t32-,33-,36-,37-,38-,39-,40-,41-,42-/m0/s1
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InChIKey |
KWCUTHGINYQMMJ-RCWXPUQQSA-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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