2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate

C157H137F9N6O44S6 — CID 161295712

IUPAC2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.COC(=O)C(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.Cc1ccc(C(=O)Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(O)cc(OC(=O)c4ccc(C(F)(F)F)cc4O)c3)cc2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)c4ccc(C(F)(F)F)cc4O)cc(OC(=O)c4ccc(C(F)(F)F)cc4O)c3)cc2)c(O)c1
InChIInChI=1S/C38H24F6O9.C30H21F3O7.C23H29N3O9S3.C22H27N3O9S3.2C22H18O5/c1-20-2-11-28(31(45)14-20)34(48)51-25-9-5-21(6-10-25)3-4-22-15-26(52-35(49)29-12-7-23(17-32(29)46)37(39,40)41)19-27(16-22)53-36(50)30-13-8-24(18-33(30)47)38(42,43)44;1-17-2-10-24(26(35)12-17)28(37)39-22-8-5-18(6-9-22)3-4-19-13-21(34)16-23(14-19)40-29(38)25-11-7-20(15-27(25)36)30(31,32)33;1-12(27)24-16(9-36)21(31)35-19-8-6-5-7-15(19)22(32)37-11-18(26-14(3)29)23(33)38-10-17(20(30)34-4)25-13(2)28;1-11(26)23-15(8-35)20(31)34-18-7-5-4-6-14(18)21(32)36-10-17(25-13(3)28)22(33)37-9-16(19(29)30)24-12(2)27;1-14-2-9-20(21(25)10-14)22(26)27-19-7-5-15(6-8-19)3-4-16-11-17(23)13-18(24)12-16;1-14-2-9-20(21(25)10-14)22(26)27-19-12-16(11-18(24)13-19)4-3-15-5-7-17(23)8-6-15/h2-19,45-47H,1H3;2-16,34-36H,1H3;5-8,16-18,36H,9-11H2,1-4H3,(H,24,27)(H,25,28)(H,26,29);4-7,15-17,35H,8-10H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30);2*2-13,23-25H,1H3/b2*4-3+;;;2*4-3+
InChIKeyVGYFKCOQUDWILO-BSKPFNSSSA-N
MW3175.20 g/mol
LogP25.32
Rot. Bonds48

About 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate

2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate (PubChem CID 161295712) has the molecular formula C157H137F9N6O44S6 and a molecular weight of 3175.20 g/mol. Its IUPAC name is 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate
PubChem CID161295712
Molecular FormulaC157H137F9N6O44S6
Molecular Weight3175.20 g/mol
Exact Mass3172.68
IUPAC Name2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.COC(=O)C(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.Cc1ccc(C(=O)Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(O)cc(OC(=O)c4ccc(C(F)(F)F)cc4O)c3)cc2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)c4ccc(C(F)(F)F)cc4O)cc(OC(=O)c4ccc(C(F)(F)F)cc4O)c3)cc2)c(O)c1
InChIInChI=1S/C38H24F6O9.C30H21F3O7.C23H29N3O9S3.C22H27N3O9S3.2C22H18O5/c1-20-2-11-28(31(45)14-20)34(48)51-25-9-5-21(6-10-25)3-4-22-15-26(52-35(49)29-12-7-23(17-32(29)46)37(39,40)41)19-27(16-22)53-36(50)30-13-8-24(18-33(30)47)38(42,43)44;1-17-2-10-24(26(35)12-17)28(37)39-22-8-5-18(6-9-22)3-4-19-13-21(34)16-23(14-19)40-29(38)25-11-7-20(15-27(25)36)30(31,32)33;1-12(27)24-16(9-36)21(31)35-19-8-6-5-7-15(19)22(32)37-11-18(26-14(3)29)23(33)38-10-17(20(30)34-4)25-13(2)28;1-11(26)23-15(8-35)20(31)34-18-7-5-4-6-14(18)21(32)36-10-17(25-13(3)28)22(33)37-9-16(19(29)30)24-12(2)27;1-14-2-9-20(21(25)10-14)22(26)27-19-7-5-15(6-8-19)3-4-16-11-17(23)13-18(24)12-16;1-14-2-9-20(21(25)10-14)22(26)27-19-12-16(11-18(24)13-19)4-3-15-5-7-17(23)8-6-15/h2-19,45-47H,1H3;2-16,34-36H,1H3;5-8,16-18,36H,9-11H2,1-4H3,(H,24,27)(H,25,28)(H,26,29);4-7,15-17,35H,8-10H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30);2*2-13,23-25H,1H3/b2*4-3+;;;2*4-3+
InChIKeyVGYFKCOQUDWILO-BSKPFNSSSA-N
XLogP25.32
TPSA785.94 Ų
H-Bond Donors21
H-Bond Acceptors49
Rotatable Bonds48
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003175.20
LogP ≤ 525.32
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate with MolForge

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Related Compounds

2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
CID 158459228
methyl (2R)-2-acetamido-3-[2-hydroxy-4-(trifluoromethyl)benzoyl]sulfanylpropanoate
CID 44516254
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-4-methylbenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 160556725
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 158721142
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
CID 76698688
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225
[4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 122185034
[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 76698671
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate (CID 161295712) is 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate is CC(=O)NC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.COC(=O)C(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.Cc1ccc(C(=O)Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(O)cc(OC(=O)c4ccc(C(F)(F)F)cc4O)c3)cc2)c(O)c1.Cc1ccc(C(=O)Oc2ccc(/C=C/c3cc(OC(=O)c4ccc(C(F)(F)F)cc4O)cc(OC(=O)c4ccc(C(F)(F)F)cc4O)c3)cc2)c(O)c1.
What is the InChIKey of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is VGYFKCOQUDWILO-BSKPFNSSSA-N. The full InChI is InChI=1S/C38H24F6O9.C30H21F3O7.C23H29N3O9S3.C22H27N3O9S3.2C22H18O5/c1-20-2-11-28(31(45)14-20)34(48)51-25-9-5-21(6-10-25)3-4-22-15-26(52-35(49)29-12-7-23(17-32(29)46)37(39,40)41)19-27(16-22)53-36(50)30-13-8-24(18-33(30)47)38(42,43)44;1-17-2-10-24(26(35)12-17)28(37)39-22-8-5-18(6-9-22)3-4-19-13-21(34)16-23(14-19)40-29(38)25-11-7-20(15-27(25)36)30(31,32)33;1-12(27)24-16(9-36)21(31)35-19-8-6-5-7-15(19)22(32)37-11-18(26-14(3)29)23(33)38-10-17(20(30)34-4)25-13(2)28;1-11(26)23-15(8-35)20(31)34-18-7-5-4-6-14(18)21(32)36-10-17(25-13(3)28)22(33)37-9-16(19(29)30)24-12(2)27;1-14-2-9-20(21(25)10-14)22(26)27-19-7-5-15(6-8-19)3-4-16-11-17(23)13-18(24)12-16;1-14-2-9-20(21(25)10-14)22(26)27-19-12-16(11-18(24)13-19)4-3-15-5-7-17(23)8-6-15/h2-19,45-47H,1H3;2-16,34-36H,1H3;5-8,16-18,36H,9-11H2,1-4H3,(H,24,27)(H,25,28)(H,26,29);4-7,15-17,35H,8-10H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30);2*2-13,23-25H,1H3/b2*4-3+;;;2*4-3+.
What are the key properties of 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate?
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 3175.20 g/mol, XLogP of 25.32, 48 rotatable bonds, 21 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 161295712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).