tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate

C30H38N6O8S — CID 59032663

IUPACtert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cn/c(=N\C(=O)OC(C)(C)C)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H38N6O8S/c1-20-13-14-23(34-45(41,42)19-21-11-9-8-10-12-21)25(38)35(20)18-24(37)31-15-22-16-32-26(33-27(39)43-29(2,3)4)36(17-22)28(40)44-30(5,6)7/h8-14,16-17,34H,15,18-19H2,1-7H3,(H,31,37)/b33-26+
InChIKeyNNOIIIJODZJCAN-MHTZHOPKSA-N
MW642.74 g/mol
LogP3.23
Rot. Bonds8

About tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate

tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate (PubChem CID 59032663) has the molecular formula C30H38N6O8S and a molecular weight of 642.74 g/mol. Its IUPAC name is tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate
PubChem CID59032663
Molecular FormulaC30H38N6O8S
Molecular Weight642.74 g/mol
Exact Mass642.25
IUPAC Nametert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate
SMILESCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cn/c(=N\C(=O)OC(C)(C)C)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H38N6O8S/c1-20-13-14-23(34-45(41,42)19-21-11-9-8-10-12-21)25(38)35(20)18-24(37)31-15-22-16-32-26(33-27(39)43-29(2,3)4)36(17-22)28(40)44-30(5,6)7/h8-14,16-17,34H,15,18-19H2,1-7H3,(H,31,37)/b33-26+
InChIKeyNNOIIIJODZJCAN-MHTZHOPKSA-N
XLogP3.23
TPSA180.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.74
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate (CID 59032663) is tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate is Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cn/c(=N\C(=O)OC(C)(C)C)n(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate?
The InChIKey is NNOIIIJODZJCAN-MHTZHOPKSA-N. The full InChI is InChI=1S/C30H38N6O8S/c1-20-13-14-23(34-45(41,42)19-21-11-9-8-10-12-21)25(38)35(20)18-24(37)31-15-22-16-32-26(33-27(39)43-29(2,3)4)36(17-22)28(40)44-30(5,6)7/h8-14,16-17,34H,15,18-19H2,1-7H3,(H,31,37)/b33-26+.
What are the key properties of tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate?
tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate has a molecular weight of 642.74 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E)-5-[[[2-[3-(benzylsulfonylamino)-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylimino]pyrimidine-1-carboxylate is sourced from PubChem (CID 59032663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).