butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate

C44H52FN5O11S — CID 144554293

IUPACbutyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate
SMILESCCCCOC(=O)CN(Cc1csc(C(=O)OCCCC)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3F)ccc2n1
InChIInChI=1S/C44H52FN5O11S/c1-9-11-19-57-36(51)25-50(24-27-21-35(62-26-27)39(54)58-20-12-10-2)37(52)34-17-13-28-22-30(15-18-33(28)47-34)59-38(53)31-16-14-29(23-32(31)45)46-40(48-41(55)60-43(3,4)5)49-42(56)61-44(6,7)8/h13-18,21-23,26H,9-12,19-20,24-25H2,1-8H3,(H2,46,48,49,55,56)
InChIKeyVXAYHDVXCFJUDF-UHFFFAOYSA-N
MW877.99 g/mol
LogP8.63
Rot. Bonds15

About butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate

butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate (PubChem CID 144554293) has the molecular formula C44H52FN5O11S and a molecular weight of 877.99 g/mol. Its IUPAC name is butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate
PubChem CID144554293
Molecular FormulaC44H52FN5O11S
Molecular Weight877.99 g/mol
Exact Mass877.34
IUPAC Namebutyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate
SMILESCCCCOC(=O)CN(Cc1csc(C(=O)OCCCC)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3F)ccc2n1
InChIInChI=1S/C44H52FN5O11S/c1-9-11-19-57-36(51)25-50(24-27-21-35(62-26-27)39(54)58-20-12-10-2)37(52)34-17-13-28-22-30(15-18-33(28)47-34)59-38(53)31-16-14-29(23-32(31)45)46-40(48-41(55)60-43(3,4)5)49-42(56)61-44(6,7)8/h13-18,21-23,26H,9-12,19-20,24-25H2,1-8H3,(H2,46,48,49,55,56)
InChIKeyVXAYHDVXCFJUDF-UHFFFAOYSA-N
XLogP8.63
TPSA201.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.99
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate?
The IUPAC name of butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate (CID 144554293) is butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate is CCCCOC(=O)CN(Cc1csc(C(=O)OCCCC)c1)C(=O)c1ccc2cc(OC(=O)c3ccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3F)ccc2n1.
What is the InChIKey of butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate?
The InChIKey is VXAYHDVXCFJUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN5O11S/c1-9-11-19-57-36(51)25-50(24-27-21-35(62-26-27)39(54)58-20-12-10-2)37(52)34-17-13-28-22-30(15-18-33(28)47-34)59-38(53)31-16-14-29(23-32(31)45)46-40(48-41(55)60-43(3,4)5)49-42(56)61-44(6,7)8/h13-18,21-23,26H,9-12,19-20,24-25H2,1-8H3,(H2,46,48,49,55,56).
What are the key properties of butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate?
butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate has a molecular weight of 877.99 g/mol, XLogP of 8.63, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[[6-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-fluorobenzoyl]oxyquinoline-2-carbonyl]-(2-butoxy-2-oxoethyl)amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 144554293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).