General Information of the Compound
| Compound ID |
CP0495176
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| Compound Name |
(2R)-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]-4-methylpentanoyl]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 |
C50H90N16O11
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| Molecular Weight |
1091.371
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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](CC(C)C)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/C50H90N16O11/c1-28(2)25-36(41(53)69)63-47(75)38-18-13-23-65(38)40(68)27-57-44(72)33(15-8-10-20-51)61-43(71)31(6)58-42(70)30(5)59-46(74)37(26-29(3)4)64-45(73)34(16-9-11-21-52)62-48(76)39-19-14-24-66(39)49(77)35(60-32(7)67)17-12-22-56-50(54)55/h28-31,33-39H,8-27,51-52H2,1-7H3,(H2,53,69)(H,57,72)(H,58,70)(H,59,74)(H,60,67)(H,61,71)(H,62,76)(H,63,75)(H,64,73)(H4,54,55,56)/t30-,31-,33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
HAFFHJDPUHYHCR-IAXAPZAZSA-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