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

C53H50N4O14S2 — CID 143686959

IUPAC1-[(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
SMILESCNC1(C(=O)O)C(c2ccc(OC(=O)c3cccs3)c(OC)c2)C(NC(=O)c2ccc(N)cc2)(C(=O)O)C1c1ccc(OC(=O)c2cccs2)c(OC)c1.O=CC1CC1.O=Cc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C38H33N3O11S2.C11H11NO2.C4H6O/c1-40-37(35(45)46)30(21-10-14-24(26(18-21)49-2)51-33(43)28-6-4-16-53-28)38(36(47)48,41-32(42)20-8-12-23(39)13-9-20)31(37)22-11-15-25(27(19-22)50-3)52-34(44)29-7-5-17-54-29;13-7-8-1-5-10(6-2-8)12-11(14)9-3-4-9;5-3-4-1-2-4/h4-19,30-31,40H,39H2,1-3H3,(H,41,42)(H,45,46)(H,47,48);1-2,5-7,9H,3-4H2,(H,12,14);3-4H,1-2H2
InChIKeyPKBIAFGBPZLBHH-UHFFFAOYSA-N
MW1031.13 g/mol
LogP7.47
Rot. Bonds17

About 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

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 (PubChem CID 143686959) has the molecular formula C53H50N4O14S2 and a molecular weight of 1031.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID143686959
Molecular FormulaC53H50N4O14S2
Molecular Weight1031.13 g/mol
Exact Mass1030.28
IUPAC Name1-[(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
SMILESCNC1(C(=O)O)C(c2ccc(OC(=O)c3cccs3)c(OC)c2)C(NC(=O)c2ccc(N)cc2)(C(=O)O)C1c1ccc(OC(=O)c2cccs2)c(OC)c1.O=CC1CC1.O=Cc1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C38H33N3O11S2.C11H11NO2.C4H6O/c1-40-37(35(45)46)30(21-10-14-24(26(18-21)49-2)51-33(43)28-6-4-16-53-28)38(36(47)48,41-32(42)20-8-12-23(39)13-9-20)31(37)22-11-15-25(27(19-22)50-3)52-34(44)29-7-5-17-54-29;13-7-8-1-5-10(6-2-8)12-11(14)9-3-4-9;5-3-4-1-2-4/h4-19,30-31,40H,39H2,1-3H3,(H,41,42)(H,45,46)(H,47,48);1-2,5-7,9H,3-4H2,(H,12,14);3-4H,1-2H2
InChIKeyPKBIAFGBPZLBHH-UHFFFAOYSA-N
XLogP7.47
TPSA276.05 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.13
LogP ≤ 57.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzaldehyde;1-[(4-aminobenzoyl)amino]-3-(methylamino)-2,4-bis[4-(thiophene-2-carbonyloxy)phenyl]cyclobutane-1,3-dicarboxylic acid;ethane
CID 145484532
1,2-bis[[4-(cyclopentanecarbonylamino)benzoyl]amino]-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]cyclopropane-1,2-dicarboxylic acid
CID 25000837
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
N-(3,4-dimethoxyphenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511138
[4-[N-[[2-(4-chloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4624743
N-[4-[[4-(cyclopropanecarbonylamino)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 24682821
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34257471
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2387396
[4-[(E)-(tert-butylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6901439
N-(3-acetamido-4-methoxyphenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 35347425
[4-[[(4-chlorophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 4071747
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC1(C(=O)O)C(c2ccc(OC(=O)c3cccs3)c(OC)c2)C(NC(=O)c2ccc(N)cc2)(C(=O)O)C1c1ccc(OC(=O)c2cccs2)c(OC)c1.O=CC1CC1.O=Cc1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of 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?
The InChIKey is PKBIAFGBPZLBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O11S2.C11H11NO2.C4H6O/c1-40-37(35(45)46)30(21-10-14-24(26(18-21)49-2)51-33(43)28-6-4-16-53-28)38(36(47)48,41-32(42)20-8-12-23(39)13-9-20)31(37)22-11-15-25(27(19-22)50-3)52-34(44)29-7-5-17-54-29;13-7-8-1-5-10(6-2-8)12-11(14)9-3-4-9;5-3-4-1-2-4/h4-19,30-31,40H,39H2,1-3H3,(H,41,42)(H,45,46)(H,47,48);1-2,5-7,9H,3-4H2,(H,12,14);3-4H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 1031.13 g/mol, XLogP of 7.47, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143686959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).