General Information of the Compound
| Compound ID |
CP0579037
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(5R,8S,11S,14S,17S,20R)-20-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-11,17-bis(2-methylpropyl)-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]-3-hydroxypropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H70N12O12S2
|
||||||||||||||||||
| Molecular Weight |
1047.272
|
||||||||||||||||||
| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H](N)CCCNC(N)=N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H70N12O12S2/c1-24(2)15-31-39(63)54-33(17-26-10-12-29(61)13-11-26)41(65)52-32(16-25(3)4)40(64)55-34(18-59)42(66)58-37(44(68)56-35(19-60)45(69)70)23-72-21-28-8-5-7-27(51-28)20-71-22-36(43(67)53-31)57-38(62)30(47)9-6-14-50-46(48)49/h5,7-8,10-13,24-25,30-37,59-61H,6,9,14-23,47H2,1-4H3,(H,52,65)(H,53,67)(H,54,63)(H,55,64)(H,56,68)(H,57,62)(H,58,66)(H,69,70)(H4,48,49,50)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
NZTLEGVFCGIFRH-MDKUUQCZSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem 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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound