General Information of the Compound
| Compound ID |
CP0397357
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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-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C52H90N20O12
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| Molecular Weight |
1187.42
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
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| InChI |
InChI=1S/C52H90N20O12/c1-28(2)22-35(67-44(78)33(13-8-18-60-51(55)56)66-48(82)39-16-11-21-72(39)50(84)34(64-30(5)74)14-9-19-61-52(57)58)45(79)69-37(26-73)47(81)68-36(23-31-24-59-27-63-31)46(80)65-32(12-6-7-17-53)43(77)62-25-40(75)71-20-10-15-38(71)49(83)70-41(29(3)4)42(54)76/h24,27-29,32-39,41,73H,6-23,25-26,53H2,1-5H3,(H2,54,76)(H,59,63)(H,62,77)(H,64,74)(H,65,80)(H,66,82)(H,67,78)(H,68,81)(H,69,79)(H,70,83)(H4,55,56,60)(H4,57,58,61)/t32-,33-,34-,35-,36-,37-,38-,39-,41-/m0/s1
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| InChIKey |
GGZICHYEUQNHLN-TZFLQVIRSA-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