ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate

C32H43ClN2O8 — CID 121247781

IUPACethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(CCOC)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1CC1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H43ClN2O8/c1-9-41-27(37)24-19-35(25(12-15-40-8)28(38)42-30(2,3)4)26(36)17-23(24)22-16-21(33)11-10-20(22)18-32(13-14-32)34-29(39)43-31(5,6)7/h10-11,16-17,19,25H,9,12-15,18H2,1-8H3,(H,34,39)
InChIKeyREMXWFKQQPXKEF-UHFFFAOYSA-N
MW619.16 g/mol
LogP5.86
Rot. Bonds11

About ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate

ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate (PubChem CID 121247781) has the molecular formula C32H43ClN2O8 and a molecular weight of 619.16 g/mol. Its IUPAC name is ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate
PubChem CID121247781
Molecular FormulaC32H43ClN2O8
Molecular Weight619.16 g/mol
Exact Mass618.27
IUPAC Nameethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(CCOC)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1CC1(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H43ClN2O8/c1-9-41-27(37)24-19-35(25(12-15-40-8)28(38)42-30(2,3)4)26(36)17-23(24)22-16-21(33)11-10-20(22)18-32(13-14-32)34-29(39)43-31(5,6)7/h10-11,16-17,19,25H,9,12-15,18H2,1-8H3,(H,34,39)
InChIKeyREMXWFKQQPXKEF-UHFFFAOYSA-N
XLogP5.86
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.16
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate (CID 121247781) is ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate is CCOC(=O)c1cn(C(CCOC)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1CC1(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate?
The InChIKey is REMXWFKQQPXKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O8/c1-9-41-27(37)24-19-35(25(12-15-40-8)28(38)42-30(2,3)4)26(36)17-23(24)22-16-21(33)11-10-20(22)18-32(13-14-32)34-29(39)43-31(5,6)7/h10-11,16-17,19,25H,9,12-15,18H2,1-8H3,(H,34,39).
What are the key properties of ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate?
ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate has a molecular weight of 619.16 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-chloro-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]phenyl]-1-[4-methoxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 121247781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).