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

C152H183F4N19O53S18 — CID 160556725

IUPAC2-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
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O
InChIInChI=1S/C29H31F2N3O9S3.C28H29F2N3O9S3.C25H33N3O9S3.C24H31N3O9S3.C23H30N4O8S3.C23H29N3O9S3/c1-14(35)32-22(11-44)27(39)43-25-8-5-17(19-7-6-18(30)10-21(19)31)9-20(25)28(40)45-13-24(34-16(3)37)29(41)46-12-23(26(38)42-4)33-15(2)36;1-13(34)31-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(33-15(3)36)28(41)45-11-22(25(37)38)32-14(2)35;1-6-36-22(32)19(27-15(4)30)11-40-25(35)20(28-16(5)31)12-39-24(34)17-8-7-13(2)9-21(17)37-23(33)18(10-38)26-14(3)29;1-12-6-7-16(20(8-12)36-22(32)17(9-37)25-13(2)28)23(33)38-11-19(27-15(4)30)24(34)39-10-18(21(31)35-5)26-14(3)29;1-11-5-6-15(19(7-11)35-21(32)16(8-36)25-12(2)28)22(33)37-10-18(27-14(4)30)23(34)38-9-17(20(24)31)26-13(3)29;1-11-5-6-15(19(7-11)35-21(32)16(8-36)24-12(2)27)22(33)37-10-18(26-14(4)29)23(34)38-9-17(20(30)31)25-13(3)28/h5-10,22-24,44H,11-13H2,1-4H3,(H,32,35)(H,33,36)(H,34,37);4-9,21-23,43H,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38);7-9,18-20,38H,6,10-12H2,1-5H3,(H,26,29)(H,27,30)(H,28,31);6-8,17-19,37H,9-11H2,1-5H3,(H,25,28)(H,26,29)(H,27,30);5-7,16-18,36H,8-10H2,1-4H3,(H2,24,31)(H,25,28)(H,26,29)(H,27,30);5-7,16-18,36H,8-10H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
InChIKeyQYTXZFPAEOJCBV-UHFFFAOYSA-N
MW3777.41 g/mol
LogP6.70
Rot. Bonds81

About 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

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 (PubChem CID 160556725) has the molecular formula C152H183F4N19O53S18 and a molecular weight of 3777.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160556725
Molecular FormulaC152H183F4N19O53S18
Molecular Weight3777.41 g/mol
Exact Mass3773.71
IUPAC Name2-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
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O
InChIInChI=1S/C29H31F2N3O9S3.C28H29F2N3O9S3.C25H33N3O9S3.C24H31N3O9S3.C23H30N4O8S3.C23H29N3O9S3/c1-14(35)32-22(11-44)27(39)43-25-8-5-17(19-7-6-18(30)10-21(19)31)9-20(25)28(40)45-13-24(34-16(3)37)29(41)46-12-23(26(38)42-4)33-15(2)36;1-13(34)31-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(33-15(3)36)28(41)45-11-22(25(37)38)32-14(2)35;1-6-36-22(32)19(27-15(4)30)11-40-25(35)20(28-16(5)31)12-39-24(34)17-8-7-13(2)9-21(17)37-23(33)18(10-38)26-14(3)29;1-12-6-7-16(20(8-12)36-22(32)17(9-37)25-13(2)28)23(33)38-11-19(27-15(4)30)24(34)39-10-18(21(31)35-5)26-14(3)29;1-11-5-6-15(19(7-11)35-21(32)16(8-36)25-12(2)28)22(33)37-10-18(27-14(4)30)23(34)38-9-17(20(24)31)26-13(3)29;1-11-5-6-15(19(7-11)35-21(32)16(8-36)24-12(2)27)22(33)37-10-18(26-14(4)29)23(34)38-9-17(20(30)31)25-13(3)28/h5-10,22-24,44H,11-13H2,1-4H3,(H,32,35)(H,33,36)(H,34,37);4-9,21-23,43H,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38);7-9,18-20,38H,6,10-12H2,1-5H3,(H,26,29)(H,27,30)(H,28,31);6-8,17-19,37H,9-11H2,1-5H3,(H,25,28)(H,26,29)(H,27,30);5-7,16-18,36H,8-10H2,1-4H3,(H2,24,31)(H,25,28)(H,26,29)(H,27,30);5-7,16-18,36H,8-10H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)
InChIKeyQYTXZFPAEOJCBV-UHFFFAOYSA-N
XLogP6.70
TPSA1083.03 Ų
H-Bond Donors27
H-Bond Acceptors69
Rotatable Bonds81
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003777.41
LogP ≤ 56.70
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1069

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(=O)O.CC(=O)NC(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.COC(=O)C(CSC(=O)C(CSC(=O)c1ccc(C)cc1OC(=O)C(CS)NC(C)=O)NC(C)=O)NC(C)=O.
What is the InChIKey of 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?
The InChIKey is QYTXZFPAEOJCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N3O9S3.C28H29F2N3O9S3.C25H33N3O9S3.C24H31N3O9S3.C23H30N4O8S3.C23H29N3O9S3/c1-14(35)32-22(11-44)27(39)43-25-8-5-17(19-7-6-18(30)10-21(19)31)9-20(25)28(40)45-13-24(34-16(3)37)29(41)46-12-23(26(38)42-4)33-15(2)36;1-13(34)31-21(10-43)26(39)42-24-7-4-16(18-6-5-17(29)9-20(18)30)8-19(24)27(40)44-12-23(33-15(3)36)28(41)45-11-22(25(37)38)32-14(2)35;1-6-36-22(32)19(27-15(4)30)11-40-25(35)20(28-16(5)31)12-39-24(34)17-8-7-13(2)9-21(17)37-23(33)18(10-38)26-14(3)29;1-12-6-7-16(20(8-12)36-22(32)17(9-37)25-13(2)28)23(33)38-11-19(27-15(4)30)24(34)39-10-18(21(31)35-5)26-14(3)29;1-11-5-6-15(19(7-11)35-21(32)16(8-36)25-12(2)28)22(33)37-10-18(27-14(4)30)23(34)38-9-17(20(24)31)26-13(3)29;1-11-5-6-15(19(7-11)35-21(32)16(8-36)24-12(2)27)22(33)37-10-18(26-14(4)29)23(34)38-9-17(20(30)31)25-13(3)28/h5-10,22-24,44H,11-13H2,1-4H3,(H,32,35)(H,33,36)(H,34,37);4-9,21-23,43H,10-12H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38);7-9,18-20,38H,6,10-12H2,1-5H3,(H,26,29)(H,27,30)(H,28,31);6-8,17-19,37H,9-11H2,1-5H3,(H,25,28)(H,26,29)(H,27,30);5-7,16-18,36H,8-10H2,1-4H3,(H2,24,31)(H,25,28)(H,26,29)(H,27,30);5-7,16-18,36H,8-10H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31).
What are the key properties of 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?
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 has a molecular weight of 3777.41 g/mol, XLogP of 6.70, 81 rotatable bonds, 27 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160556725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).