3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid

C54H52N4O16S2 — CID 25029852

IUPAC3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid
SMILESCOc1cc(C2C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C54H52N4O16S2/c1-51(2,3)73-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-75-39)42(32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-76-40)54(53,48(65)66)58-44(60)30-15-21-34(22-16-30)56-50(68)74-52(4,5)6/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66)
InChIKeyIXIGWGRVRPHWAZ-UHFFFAOYSA-N
MW1077.16 g/mol
LogP9.35
Rot. Bonds16

About 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid

3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid (PubChem CID 25029852) has the molecular formula C54H52N4O16S2 and a molecular weight of 1077.16 g/mol. Its IUPAC name is 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid
PubChem CID25029852
Molecular FormulaC54H52N4O16S2
Molecular Weight1077.16 g/mol
Exact Mass1076.28
IUPAC Name3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid
SMILESCOc1cc(C2C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1
InChIInChI=1S/C54H52N4O16S2/c1-51(2,3)73-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-75-39)42(32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-76-40)54(53,48(65)66)58-44(60)30-15-21-34(22-16-30)56-50(68)74-52(4,5)6/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66)
InChIKeyIXIGWGRVRPHWAZ-UHFFFAOYSA-N
XLogP9.35
TPSA280.52 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.16
LogP ≤ 59.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid with MolForge

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Related Compounds

1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid
CID 25000837
1-[(4-aminobenzoyl)amino]-2,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-3-(methylamino)cyclobutane-1,3-dicarboxylic acid;cyclopropanecarbaldehyde;N-(4-formylphenyl)cyclopropanecarboxamide
CID 143686959
(2-oxo-2-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
[4-[(4-methoxyphenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 1092077
[5-[(E)-[2-(4-acetamidophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate;(2,4-dimethoxyphenyl) thiophene-2-carboxylate;[2-methoxy-5-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] thiophene-2-carboxylate;4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid;molecular iodine;hydroiodide
CID 160669654
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471
tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
tert-butyl N-[4-(2-thiophen-2-ylethylcarbamoyl)phenyl]carbamate
CID 27770407
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
N-[2-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062906

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid (CID 25029852) is 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid is COc1cc(C2C(c3ccc(OC(=O)c4cccs4)c(OC)c3)C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C2(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)C(=O)O)ccc1OC(=O)c1cccs1.
What is the InChIKey of 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is IXIGWGRVRPHWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N4O16S2/c1-51(2,3)73-49(67)55-33-19-13-29(14-20-33)43(59)57-53(47(63)64)41(31-17-23-35(37(27-31)69-7)71-45(61)39-11-9-25-75-39)42(32-18-24-36(38(28-32)70-8)72-46(62)40-12-10-26-76-40)54(53,48(65)66)58-44(60)30-15-21-34(22-16-30)56-50(68)74-52(4,5)6/h9-28,41-42H,1-8H3,(H,55,67)(H,56,68)(H,57,59)(H,58,60)(H,63,64)(H,65,66).
What are the key properties of 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 1077.16 g/mol, XLogP of 9.35, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,2-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 25029852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).