[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

C232H255N13O45S3 — CID 159289416

IUPAC[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4c(C)noc4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc(C)cs4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc(C)oc4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4oc5ccccc5c4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4sccc4C)c3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C42H44N2O8.C39H44N2O8.C38H43N3O8.2C38H42N2O7S.C37H40N2O7S/c1-5-6-7-8-11-23-50-33-20-18-30(19-21-33)42(48)52-37-22-17-29(25-38(37)49-4)24-35(28(3)45)44-40(46)31-13-12-14-32(26-31)43-41(47)39-27(2)34-15-9-10-16-36(34)51-39;1-6-7-8-9-10-20-47-32-17-15-29(16-18-32)39(45)49-35-19-14-28(23-36(35)46-5)22-34(26(3)42)41-37(43)30-12-11-13-31(24-30)40-38(44)33-21-25(2)48-27(33)4;1-6-7-8-9-10-20-47-31-17-15-28(16-18-31)38(45)48-33-19-14-27(22-34(33)46-5)21-32(25(3)42)40-36(43)29-12-11-13-30(23-29)39-37(44)35-24(2)41-49-26(35)4;1-5-6-7-8-9-20-46-31-16-14-28(15-17-31)38(44)47-33-18-13-27(23-34(33)45-4)22-32(26(3)41)40-36(42)29-11-10-12-30(24-29)39-37(43)35-25(2)19-21-48-35;1-5-6-7-8-9-19-46-31-16-14-28(15-17-31)38(44)47-33-18-13-27(22-34(33)45-4)21-32(26(3)41)40-36(42)29-11-10-12-30(23-29)39-37(43)35-20-25(2)24-48-35;1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h9-10,12-22,25-26,35H,5-8,11,23-24H2,1-4H3,(H,43,47)(H,44,46);11-19,21,23-24,34H,6-10,20,22H2,1-5H3,(H,40,44)(H,41,43);11-19,22-23,32H,6-10,20-21H2,1-5H3,(H,39,44)(H,40,43);10-19,21,23-24,32H,5-9,20,22H2,1-4H3,(H,39,43)(H,40,42);10-18,20,22-24,32H,5-9,19,21H2,1-4H3,(H,39,43)(H,40,42);9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyKZXNWVNUADYCRH-UHFFFAOYSA-N
MW4041.84 g/mol
LogP46.35
Rot. Bonds102

About [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate

[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (PubChem CID 159289416) has the molecular formula C232H255N13O45S3 and a molecular weight of 4041.84 g/mol. Its IUPAC name is [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
PubChem CID159289416
Molecular FormulaC232H255N13O45S3
Molecular Weight4041.84 g/mol
Exact Mass4038.72
IUPAC Name[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4c(C)noc4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc(C)cs4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc(C)oc4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4oc5ccccc5c4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4sccc4C)c3)C(C)=O)cc2OC)cc1
InChIInChI=1S/C42H44N2O8.C39H44N2O8.C38H43N3O8.2C38H42N2O7S.C37H40N2O7S/c1-5-6-7-8-11-23-50-33-20-18-30(19-21-33)42(48)52-37-22-17-29(25-38(37)49-4)24-35(28(3)45)44-40(46)31-13-12-14-32(26-31)43-41(47)39-27(2)34-15-9-10-16-36(34)51-39;1-6-7-8-9-10-20-47-32-17-15-29(16-18-32)39(45)49-35-19-14-28(23-36(35)46-5)22-34(26(3)42)41-37(43)30-12-11-13-31(24-30)40-38(44)33-21-25(2)48-27(33)4;1-6-7-8-9-10-20-47-31-17-15-28(16-18-31)38(45)48-33-19-14-27(22-34(33)46-5)21-32(25(3)42)40-36(43)29-12-11-13-30(23-29)39-37(44)35-24(2)41-49-26(35)4;1-5-6-7-8-9-20-46-31-16-14-28(15-17-31)38(44)47-33-18-13-27(23-34(33)45-4)22-32(26(3)41)40-36(42)29-11-10-12-30(24-29)39-37(43)35-25(2)19-21-48-35;1-5-6-7-8-9-19-46-31-16-14-28(15-17-31)38(44)47-33-18-13-27(22-34(33)45-4)21-32(26(3)41)40-36(42)29-11-10-12-30(23-29)39-37(43)35-20-25(2)24-48-35;1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h9-10,12-22,25-26,35H,5-8,11,23-24H2,1-4H3,(H,43,47)(H,44,46);11-19,21,23-24,34H,6-10,20,22H2,1-5H3,(H,40,44)(H,41,43);11-19,22-23,32H,6-10,20-21H2,1-5H3,(H,39,44)(H,40,43);10-19,21,23-24,32H,5-9,20,22H2,1-4H3,(H,39,43)(H,40,42);10-18,20,22-24,32H,5-9,19,21H2,1-4H3,(H,39,43)(H,40,42);9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyKZXNWVNUADYCRH-UHFFFAOYSA-N
XLogP46.35
TPSA772.49 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds102
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004041.84
LogP ≤ 546.35
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

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

Analyze [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 58545794
[4-[2-[[4-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545604
[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545817
[4-[2-[(3-acetamidobenzoyl)amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate
CID 58545756
[2-methoxy-4-[2-[[3-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate
CID 58545994
2-[(3-acetamidobenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545671
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-(propanoylamino)benzoyl]amino]propanoic acid
CID 58545968
2-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58545918
2-[[3-[(3,5-dimethyl-2,3-dihydro-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 123662223
[4-[2-[[3-(1,2,3-benzothiadiazole-5-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(2,1,3-benzothiadiazole-4-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[[2-(3,5-difluorophenyl)acetyl]amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(5-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate
CID 159563526
3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]-2-[[3-[(2-methoxyacetyl)amino]benzoyl]amino]propanoic acid
CID 58546075
2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]propanoic acid
CID 58546109

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate (CID 159289416) is [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4c(C)noc4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc(C)cs4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cc(C)oc4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4cccs4)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4oc5ccccc5c4C)c3)C(C)=O)cc2OC)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CC(NC(=O)c3cccc(NC(=O)c4sccc4C)c3)C(C)=O)cc2OC)cc1.
What is the InChIKey of [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
The InChIKey is KZXNWVNUADYCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O8.C39H44N2O8.C38H43N3O8.2C38H42N2O7S.C37H40N2O7S/c1-5-6-7-8-11-23-50-33-20-18-30(19-21-33)42(48)52-37-22-17-29(25-38(37)49-4)24-35(28(3)45)44-40(46)31-13-12-14-32(26-31)43-41(47)39-27(2)34-15-9-10-16-36(34)51-39;1-6-7-8-9-10-20-47-32-17-15-29(16-18-32)39(45)49-35-19-14-28(23-36(35)46-5)22-34(26(3)42)41-37(43)30-12-11-13-31(24-30)40-38(44)33-21-25(2)48-27(33)4;1-6-7-8-9-10-20-47-31-17-15-28(16-18-31)38(45)48-33-19-14-27(22-34(33)46-5)21-32(25(3)42)40-36(43)29-12-11-13-30(23-29)39-37(44)35-24(2)41-49-26(35)4;1-5-6-7-8-9-20-46-31-16-14-28(15-17-31)38(44)47-33-18-13-27(23-34(33)45-4)22-32(26(3)41)40-36(42)29-11-10-12-30(24-29)39-37(43)35-25(2)19-21-48-35;1-5-6-7-8-9-19-46-31-16-14-28(15-17-31)38(44)47-33-18-13-27(22-34(33)45-4)21-32(26(3)41)40-36(42)29-11-10-12-30(23-29)39-37(43)35-20-25(2)24-48-35;1-4-5-6-7-8-20-45-30-17-15-27(16-18-30)37(43)46-32-19-14-26(23-33(32)44-3)22-31(25(2)40)39-35(41)28-11-9-12-29(24-28)38-36(42)34-13-10-21-47-34/h9-10,12-22,25-26,35H,5-8,11,23-24H2,1-4H3,(H,43,47)(H,44,46);11-19,21,23-24,34H,6-10,20,22H2,1-5H3,(H,40,44)(H,41,43);11-19,22-23,32H,6-10,20-21H2,1-5H3,(H,39,44)(H,40,43);10-19,21,23-24,32H,5-9,20,22H2,1-4H3,(H,39,43)(H,40,42);10-18,20,22-24,32H,5-9,19,21H2,1-4H3,(H,39,43)(H,40,42);9-19,21,23-24,31H,4-8,20,22H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate?
[4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate has a molecular weight of 4041.84 g/mol, XLogP of 46.35, 102 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[4-[2-[[3-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoyl]amino]-3-oxobutyl]-2-methoxyphenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methyl-1-benzofuran-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(3-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[2-[[3-[(4-methylthiophene-2-carbonyl)amino]benzoyl]amino]-3-oxobutyl]phenyl] 4-heptoxybenzoate;[2-methoxy-4-[3-oxo-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]butyl]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 159289416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).