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A-64822
FEATURES
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NAMES
  • A-64822
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)O)NC1=O
InChI
InChI=1S/C71H112N24O20S2/c1-6-36(3)54-66(112)90-47(29-53(100)101)62(108)86-43(22-15-25-80-70(75)76)60(106)95-55(37(4)7-2)67(113)93-50(65(111)89-46(28-40-19-12-9-13-20-40)61(107)87-44(68(114)115)23-16-26-81-71(77)78)35-117-116-34-49(92-63(109)48(33-97)91-57(103)41(72)32-96)64(110)84-38(5)56(102)88-45(27-39-17-10-8-11-18-39)58(104)83-30-51(98)82-31-52(99)85-42(59(105)94-54)21-14-24-79-69(73)74/h8-13,17-20,36-38,41-50,54-55,96-97H,6-7,14-16,21-35,72H2,1-5H3,(H,82,98)(H,83,104)(H,84,110)(H,85,99)(H,86,108)(H,87,107)(H,88,102)(H,89,111)(H,90,112)(H,91,103)(H,92,109)(H,93,113)(H,94,105)(H,95,106)(H,100,101)(H,114,115)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t36-,37-,38-,41-,42+,43-,44+,45+,46+,47+,48-,49+,50+,54-,55+/m0/s1
MOLECULAR FORMULA
C71H112N24O20S2
CROSS REFERENCES
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A-64822

Compound Synopsis

OVERVIEW
PROPERTIES
Molecular weight 1684.79
AlogP -8.94
HBond donors 32
HBond acceptors 44
Atoms 229
Contains toxicophore No
Contains PAINS No
Commercially available Unknown
Property color indications are based on Lipinski's Ro5.
PROTEIN TARGETS
No information about proteins targeted by A-64822.