General Information of the Compound
| Compound ID |
CP0414741
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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]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)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 |
C53H92N20O12
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| Molecular Weight |
1201.447
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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](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C53H92N20O12/c1-29(2)22-36(43(55)77)68-49(83)40-15-10-20-72(40)42(76)26-63-44(78)33(12-6-7-17-54)66-47(81)38(24-32-25-60-28-64-32)70-48(82)39(27-74)71-46(80)37(23-30(3)4)69-45(79)34(13-8-18-61-52(56)57)67-50(84)41-16-11-21-73(41)51(85)35(65-31(5)75)14-9-19-62-53(58)59/h25,28-30,33-41,74H,6-24,26-27,54H2,1-5H3,(H2,55,77)(H,60,64)(H,63,78)(H,65,75)(H,66,81)(H,67,84)(H,68,83)(H,69,79)(H,70,82)(H,71,80)(H4,56,57,61)(H4,58,59,62)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
PCMDOMRWDBTSKG-JBRKIFEHSA-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