General Information of the Compound
| Compound ID |
CP0476908
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-methylbutanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-2-methylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C80H135N25O20
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| Molecular Weight |
1767.115
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C80H135N25O20/c1-9-80(8,104-70(120)58-39-48(109)41-105(58)72(122)57(42-106)92-44(3)108)75(125)100-54(38-47-29-34-89-35-30-47)66(116)98-55(37-46-22-14-11-15-23-46)69(119)103-78(4,5)73(123)99-56(40-60(83)111)67(117)94-51(24-16-17-31-81)68(118)102-79(6,7)74(124)101-61(43(2)107)71(121)96-50(26-19-33-91-77(87)88)63(113)95-52(27-28-59(82)110)65(115)93-49(25-18-32-90-76(85)86)64(114)97-53(62(84)112)36-45-20-12-10-13-21-45/h29-30,34-35,43,45-46,48-58,61,106-107,109H,9-28,31-33,36-42,81H2,1-8H3,(H2,82,110)(H2,83,111)(H2,84,112)(H,92,108)(H,93,115)(H,94,117)(H,95,113)(H,96,121)(H,97,114)(H,98,116)(H,99,123)(H,100,125)(H,101,124)(H,102,118)(H,103,119)(H,104,120)(H4,85,86,90)(H4,87,88,91)/t43-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,61+,80+/m1/s1
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| InChIKey |
JNHZWILVYCPWLC-VXHNHZJMSA-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