tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C27H38N4O7S — CID 58393273

IUPACtert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(N(C)C(=O)OC(C)(C)C)C3)co2)C2CC2)c(C)c1
InChIInChI=1S/C27H38N4O7S/c1-17-12-21(36-7)13-18(2)24(17)39(34,35)31(19-8-9-19)15-23-28-22(16-37-23)25(32)30-11-10-20(14-30)29(6)26(33)38-27(3,4)5/h12-13,16,19-20H,8-11,14-15H2,1-7H3
InChIKeyVYAXECMZTOTGAT-UHFFFAOYSA-N
MW562.69 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58393273) has the molecular formula C27H38N4O7S and a molecular weight of 562.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58393273
Molecular FormulaC27H38N4O7S
Molecular Weight562.69 g/mol
Exact Mass562.25
IUPAC Nametert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(N(C)C(=O)OC(C)(C)C)C3)co2)C2CC2)c(C)c1
InChIInChI=1S/C27H38N4O7S/c1-17-12-21(36-7)13-18(2)24(17)39(34,35)31(19-8-9-19)15-23-28-22(16-37-23)25(32)30-11-10-20(14-30)29(6)26(33)38-27(3,4)5/h12-13,16,19-20H,8-11,14-15H2,1-7H3
InChIKeyVYAXECMZTOTGAT-UHFFFAOYSA-N
XLogP3.73
TPSA122.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58393273) is tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCC(N(C)C(=O)OC(C)(C)C)C3)co2)C2CC2)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is VYAXECMZTOTGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O7S/c1-17-12-21(36-7)13-18(2)24(17)39(34,35)31(19-8-9-19)15-23-28-22(16-37-23)25(32)30-11-10-20(14-30)29(6)26(33)38-27(3,4)5/h12-13,16,19-20H,8-11,14-15H2,1-7H3.
What are the key properties of tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 562.69 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58393273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).