tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate

C69H93N5O17S — CID 164569845

IUPACtert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
SMILESCC(C)(C)OC(=O)CN1CN(C(=O)OC(C)(C)C)c2cc(S(=O)(=O)N3CCC(c4ccc(OCCOCCOCCOCCOCCOc5cc(NC(=O)c6cn(C(=O)OC(C)(C)C)c7ccccc7c6=O)c(C(C)(C)C)cc5C(C)(C)C)cc4)CC3)ccc2C1=O
InChIInChI=1S/C69H93N5O17S/c1-65(2,3)53-41-54(66(4,5)6)58(42-55(53)70-61(77)52-43-73(63(79)90-68(10,11)12)56-19-17-16-18-50(56)60(52)76)88-39-37-86-35-33-84-31-30-83-32-34-85-36-38-87-48-22-20-46(21-23-48)47-26-28-72(29-27-47)92(81,82)49-24-25-51-57(40-49)74(64(80)91-69(13,14)15)45-71(62(51)78)44-59(75)89-67(7,8)9/h16-25,40-43,47H,26-39,44-45H2,1-15H3,(H,70,77)
InChIKeyJBGCHDIUKYHKGH-UHFFFAOYSA-N
MW1296.59 g/mol
LogP11.22
Rot. Bonds24

About tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate

tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate (PubChem CID 164569845) has the molecular formula C69H93N5O17S and a molecular weight of 1296.59 g/mol. Its IUPAC name is tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
PubChem CID164569845
Molecular FormulaC69H93N5O17S
Molecular Weight1296.59 g/mol
Exact Mass1295.63
IUPAC Nametert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate
SMILESCC(C)(C)OC(=O)CN1CN(C(=O)OC(C)(C)C)c2cc(S(=O)(=O)N3CCC(c4ccc(OCCOCCOCCOCCOCCOc5cc(NC(=O)c6cn(C(=O)OC(C)(C)C)c7ccccc7c6=O)c(C(C)(C)C)cc5C(C)(C)C)cc4)CC3)ccc2C1=O
InChIInChI=1S/C69H93N5O17S/c1-65(2,3)53-41-54(66(4,5)6)58(42-55(53)70-61(77)52-43-73(63(79)90-68(10,11)12)56-19-17-16-18-50(56)60(52)76)88-39-37-86-35-33-84-31-30-83-32-34-85-36-38-87-48-22-20-46(21-23-48)47-26-28-72(29-27-47)92(81,82)49-24-25-51-57(40-49)74(64(80)91-69(13,14)15)45-71(62(51)78)44-59(75)89-67(7,8)9/h16-25,40-43,47H,26-39,44-45H2,1-15H3,(H,70,77)
InChIKeyJBGCHDIUKYHKGH-UHFFFAOYSA-N
XLogP11.22
TPSA246.31 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001296.59
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-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 tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?
The IUPAC name of tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate (CID 164569845) is tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?
The canonical SMILES for tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate is CC(C)(C)OC(=O)CN1CN(C(=O)OC(C)(C)C)c2cc(S(=O)(=O)N3CCC(c4ccc(OCCOCCOCCOCCOCCOc5cc(NC(=O)c6cn(C(=O)OC(C)(C)C)c7ccccc7c6=O)c(C(C)(C)C)cc5C(C)(C)C)cc4)CC3)ccc2C1=O.
What is the InChIKey of tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?
The InChIKey is JBGCHDIUKYHKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H93N5O17S/c1-65(2,3)53-41-54(66(4,5)6)58(42-55(53)70-61(77)52-43-73(63(79)90-68(10,11)12)56-19-17-16-18-50(56)60(52)76)88-39-37-86-35-33-84-31-30-83-32-34-85-36-38-87-48-22-20-46(21-23-48)47-26-28-72(29-27-47)92(81,82)49-24-25-51-57(40-49)74(64(80)91-69(13,14)15)45-71(62(51)78)44-59(75)89-67(7,8)9/h16-25,40-43,47H,26-39,44-45H2,1-15H3,(H,70,77).
What are the key properties of tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate?
tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate has a molecular weight of 1296.59 g/mol, XLogP of 11.22, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[4-[4-[2-[2-[2-[2-[2-[2,4-ditert-butyl-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoquinoline-3-carbonyl]amino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]piperidin-1-yl]sulfonyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2H-quinazoline-1-carboxylate is sourced from PubChem (CID 164569845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).