[4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

C226H244N20O45S — CID 158627816

IUPAC[4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc(C)on4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cccc5nsnc45)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cccn4C)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4ccno4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnco4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnn5ccccc45)cc3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C40H42N4O7.C39H40N4O7S.C38H43N3O7.C37H41N3O8.2C36H39N3O8/c1-4-5-6-7-10-23-50-32-19-15-30(16-20-32)40(48)51-36-21-12-28(25-37(36)49-3)24-34(27(2)45)43-38(46)29-13-17-31(18-14-29)42-39(47)33-26-41-44-22-9-8-11-35(33)44;1-4-5-6-7-8-22-49-30-19-15-28(16-20-30)39(47)50-34-21-12-26(24-35(34)48-3)23-33(25(2)44)41-37(45)27-13-17-29(18-14-27)40-38(46)31-10-9-11-32-36(31)43-51-42-32;1-5-6-7-8-9-23-47-31-19-15-29(16-20-31)38(45)48-34-21-12-27(25-35(34)46-4)24-32(26(2)42)40-36(43)28-13-17-30(18-14-28)39-37(44)33-11-10-22-41(33)3;1-5-6-7-8-9-20-46-30-17-13-28(14-18-30)37(44)47-33-19-10-26(23-34(33)45-4)22-31(25(3)41)39-35(42)27-11-15-29(16-12-27)38-36(43)32-21-24(2)48-40-32;1-4-5-6-7-8-21-45-29-16-12-27(13-17-29)36(43)46-31-18-9-25(23-33(31)44-3)22-30(24(2)40)39-34(41)26-10-14-28(15-11-26)38-35(42)32-19-20-37-47-32;1-4-5-6-7-8-19-45-29-16-12-27(13-17-29)36(43)47-31-18-9-25(21-32(31)44-3)20-30(24(2)40)39-34(41)26-10-14-28(15-11-26)38-35(42)33-22-37-23-46-33/h8-9,11-22,25-26,34H,4-7,10,23-24H2,1-3H3,(H,42,47)(H,43,46);9-21,24,33H,4-8,22-23H2,1-3H3,(H,40,46)(H,41,45);10-22,25,32H,5-9,23-24H2,1-4H3,(H,39,44)(H,40,43);10-19,21,23,31H,5-9,20,22H2,1-4H3,(H,38,43)(H,39,42);9-20,23,30H,4-8,21-22H2,1-3H3,(H,38,42)(H,39,41);9-18,21-23,30H,4-8,19-20H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyHYUUEADLKXMDHP-UHFFFAOYSA-N
MW3992.60 g/mol
LogP40.94
Rot. Bonds102

About [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

[4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (PubChem CID 158627816) has the molecular formula C226H244N20O45S and a molecular weight of 3992.60 g/mol. Its IUPAC name is [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
PubChem CID158627816
Molecular FormulaC226H244N20O45S
Molecular Weight3992.60 g/mol
Exact Mass3989.71
IUPAC Name[4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc(C)on4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cccc5nsnc45)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cccn4C)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4ccno4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnco4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnn5ccccc45)cc3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C40H42N4O7.C39H40N4O7S.C38H43N3O7.C37H41N3O8.2C36H39N3O8/c1-4-5-6-7-10-23-50-32-19-15-30(16-20-32)40(48)51-36-21-12-28(25-37(36)49-3)24-34(27(2)45)43-38(46)29-13-17-31(18-14-29)42-39(47)33-26-41-44-22-9-8-11-35(33)44;1-4-5-6-7-8-22-49-30-19-15-28(16-20-30)39(47)50-34-21-12-26(24-35(34)48-3)23-33(25(2)44)41-37(45)27-13-17-29(18-14-27)40-38(46)31-10-9-11-32-36(31)43-51-42-32;1-5-6-7-8-9-23-47-31-19-15-29(16-20-31)38(45)48-34-21-12-27(25-35(34)46-4)24-32(26(2)42)40-36(43)28-13-17-30(18-14-28)39-37(44)33-11-10-22-41(33)3;1-5-6-7-8-9-20-46-30-17-13-28(14-18-30)37(44)47-33-19-10-26(23-34(33)45-4)22-31(25(3)41)39-35(42)27-11-15-29(16-12-27)38-36(43)32-21-24(2)48-40-32;1-4-5-6-7-8-21-45-29-16-12-27(13-17-29)36(43)46-31-18-9-25(23-33(31)44-3)22-30(24(2)40)39-34(41)26-10-14-28(15-11-26)38-35(42)32-19-20-37-47-32;1-4-5-6-7-8-19-45-29-16-12-27(13-17-29)36(43)47-31-18-9-25(21-32(31)44-3)20-30(24(2)40)39-34(41)26-10-14-28(15-11-26)38-35(42)33-22-37-23-46-33/h8-9,11-22,25-26,34H,4-7,10,23-24H2,1-3H3,(H,42,47)(H,43,46);9-21,24,33H,4-8,22-23H2,1-3H3,(H,40,46)(H,41,45);10-22,25,32H,5-9,23-24H2,1-4H3,(H,39,44)(H,40,43);10-19,21,23,31H,5-9,20,22H2,1-4H3,(H,38,43)(H,39,42);9-20,23,30H,4-8,21-22H2,1-3H3,(H,38,42)(H,39,41);9-18,21-23,30H,4-8,19-20H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyHYUUEADLKXMDHP-UHFFFAOYSA-N
XLogP40.94
TPSA846.28 Ų
H-Bond Donors12
H-Bond Acceptors54
Rotatable Bonds102
Heavy Atoms292
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003992.60
LogP ≤ 540.94
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (CID 158627816) is [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cc(C)on4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cccc5nsnc45)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cccn4C)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4ccno4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnco4)cc3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3ccc(NC(=O)c4cnn5ccccc45)cc3)C(C)=O)cc2OC)cc1.
What is the InChIKey of [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The InChIKey is HYUUEADLKXMDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O7.C39H40N4O7S.C38H43N3O7.C37H41N3O8.2C36H39N3O8/c1-4-5-6-7-10-23-50-32-19-15-30(16-20-32)40(48)51-36-21-12-28(25-37(36)49-3)24-34(27(2)45)43-38(46)29-13-17-31(18-14-29)42-39(47)33-26-41-44-22-9-8-11-35(33)44;1-4-5-6-7-8-22-49-30-19-15-28(16-20-30)39(47)50-34-21-12-26(24-35(34)48-3)23-33(25(2)44)41-37(45)27-13-17-29(18-14-27)40-38(46)31-10-9-11-32-36(31)43-51-42-32;1-5-6-7-8-9-23-47-31-19-15-29(16-20-31)38(45)48-34-21-12-27(25-35(34)46-4)24-32(26(2)42)40-36(43)28-13-17-30(18-14-28)39-37(44)33-11-10-22-41(33)3;1-5-6-7-8-9-20-46-30-17-13-28(14-18-30)37(44)47-33-19-10-26(23-34(33)45-4)22-31(25(3)41)39-35(42)27-11-15-29(16-12-27)38-36(43)32-21-24(2)48-40-32;1-4-5-6-7-8-21-45-29-16-12-27(13-17-29)36(43)46-31-18-9-25(23-33(31)44-3)22-30(24(2)40)39-34(41)26-10-14-28(15-11-26)38-35(42)32-19-20-37-47-32;1-4-5-6-7-8-19-45-29-16-12-27(13-17-29)36(43)47-31-18-9-25(21-32(31)44-3)20-30(24(2)40)39-34(41)26-10-14-28(15-11-26)38-35(42)33-22-37-23-46-33/h8-9,11-22,25-26,34H,4-7,10,23-24H2,1-3H3,(H,42,47)(H,43,46);9-21,24,33H,4-8,22-23H2,1-3H3,(H,40,46)(H,41,45);10-22,25,32H,5-9,23-24H2,1-4H3,(H,39,44)(H,40,43);10-19,21,23,31H,5-9,20,22H2,1-4H3,(H,38,43)(H,39,42);9-20,23,30H,4-8,21-22H2,1-3H3,(H,38,42)(H,39,41);9-18,21-23,30H,4-8,19-20H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
[4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate has a molecular weight of 3992.60 g/mol, XLogP of 40.94, 102 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[4-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-[(1-methylpyrrole-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,2-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[4-(1,3-oxazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[4-(pyrazolo[1,5-a]pyridine-3-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 158627816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).